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CID 45018075

PubChem CID
45018075
Structure
CID 45018075_small.png
Molecular Formula
Status
Non-live
Molecular Weight
514.7 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45018075.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[5-[1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

2.1.2 InChI

InChI=1S/C24H30N6O3S2/c1-6-14-30-20(12-13-25-22(32)17-8-10-18(33-5)11-9-17)28-29-24(30)35-16(4)21(31)27-23-26-19(7-2)15(3)34-23/h6,8-11,16H,1,7,12-14H2,2-5H3,(H,25,32)(H,26,27,31)

2.1.3 InChIKey

IKISXBAGLAUBEY-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=C(SC(=N1)NC(=O)C(C)SC2=NN=C(N2CC=C)CCNC(=O)C3=CC=C(C=C3)OC)C

2.2 Molecular Formula

C24H30N6O3S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
514.7 g/mol
Property Name
XLogP3-AA
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
12
Property Name
Exact Mass
Property Value
514.18208119 g/mol
Property Name
Monoisotopic Mass
Property Value
514.18208119 g/mol
Property Name
Topological Polar Surface Area
Property Value
165 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
709
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS