5-Mercapto-1,3,4-thiadiazole 12q
PubChem CID
23645872
Structure
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
Chemical Structure Depiction
SVG Image
Sequence
FA
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)
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)
OLEDPIQVUZOZBZ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
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)
C23H27N5O4S3
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
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)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- BindingDBLICENSEAll 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.jsp3-phenyl-N-{1-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl}-2-[(2,4,6-trimethylbenzene)sulfonamido]propanamidehttps://www.bindingdb.org/rwd/bind/chemsearch/marvin/MolStructure.jsp?monomerid=11851
- PubChem
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