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5-Mercapto-1,3,4-thiadiazole 12q

PubChem CID
23645872
Structure
5-Mercapto-1,3,4-thiadiazole 12q_small.png
5-Mercapto-1,3,4-thiadiazole 12q_3D_Structure.png
Molecular Formula
Synonyms
  • BDBM11851
  • 5-mercapto-1,3,4-thiadiazole 12q
  • 3-phenyl-N-{1-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl}-2-[(2,4,6-trimethylbenzene)sulfonamido]propanamide
Molecular Weight
533.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2008-01-19
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
5-Mercapto-1,3,4-thiadiazole 12q.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
Sequence
FA

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

N-[1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C23H27N5O4S3/c1-13-10-14(2)19(15(3)11-13)35(31,32)28-18(12-17-8-6-5-7-9-17)21(30)24-16(4)20(29)25-22-26-27-23(33)34-22/h5-11,16,18,28H,12H2,1-4H3,(H,24,30)(H,27,33)(H,25,26,29)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

OLEDPIQVUZOZBZ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)NC(C)C(=O)NC3=NNC(=S)S3)C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

3.2 Molecular Formula

C23H27N5O4S3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
533.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
533.12251788 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
533.12251788 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
195Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
918
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

6 Literature

6.1 Consolidated References

7 Interactions and Pathways

7.1 Chemical-Target Interactions

8 Biological Test Results

8.1 BioAssay Results

9 Information Sources

  1. BindingDB
    LICENSE
    All data curated by BindingDB staff are provided under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/us/).
    https://www.bindingdb.org/rwd/bind/info.jsp
    3-phenyl-N-{1-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl}-2-[(2,4,6-trimethylbenzene)sulfonamido]propanamide
    https://www.bindingdb.org/rwd/bind/chemsearch/marvin/MolStructure.jsp?monomerid=11851
  2. PubChem
CONTENTS