2-chloro-N-[3-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]benzamide

C20H14ClN3OS — CID 9212252

IUPAC2-chloro-N-[3-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]benzamide
SMILESCc1csc(/C(C#N)=C/c2cccc(NC(=O)c3ccccc3Cl)c2)n1
InChIInChI=1S/C20H14ClN3OS/c1-13-12-26-20(23-13)15(11-22)9-14-5-4-6-16(10-14)24-19(25)17-7-2-3-8-18(17)21/h2-10,12H,1H3,(H,24,25)/b15-9+
InChIKeyOJEIJZRTKBRTDZ-OQLLNIDSSA-N
MW379.87 g/mol
LogP5.42
Rot. Bonds4

About 2-chloro-N-[3-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]benzamide

2-chloro-N-[3-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]benzamide (PubChem CID 9212252) has the molecular formula C20H14ClN3OS and a molecular weight of 379.87 g/mol. Its IUPAC name is 2-chloro-N-[3-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]benzamide
PubChem CID9212252
Molecular FormulaC20H14ClN3OS
Molecular Weight379.87 g/mol
Exact Mass379.05
IUPAC Name2-chloro-N-[3-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]benzamide
SMILESCc1csc(/C(C#N)=C/c2cccc(NC(=O)c3ccccc3Cl)c2)n1
InChIInChI=1S/C20H14ClN3OS/c1-13-12-26-20(23-13)15(11-22)9-14-5-4-6-16(10-14)24-19(25)17-7-2-3-8-18(17)21/h2-10,12H,1H3,(H,24,25)/b15-9+
InChIKeyOJEIJZRTKBRTDZ-OQLLNIDSSA-N
XLogP5.42
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.87
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide
CID 7911600
(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811112
2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide
CID 27114950
2-chloro-N-[3-[(E)-2-pyrazin-2-ylprop-1-enyl]phenyl]benzamide
CID 129398081
(E)-3-(3,4-dichloroanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811145
2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide
CID 2096617
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136924239
(Z)-3-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110536575
N-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-2-carboxamide
CID 110696253
2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide
CID 7911899
N-(3-acetamidophenyl)-2-chlorobenzamide
CID 792012
2-chloro-N-[3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 108770274

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]benzamide (CID 9212252) is 2-chloro-N-[3-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]benzamide is Cc1csc(/C(C#N)=C/c2cccc(NC(=O)c3ccccc3Cl)c2)n1.
What is the InChIKey of 2-chloro-N-[3-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]benzamide?
The InChIKey is OJEIJZRTKBRTDZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H14ClN3OS/c1-13-12-26-20(23-13)15(11-22)9-14-5-4-6-16(10-14)24-19(25)17-7-2-3-8-18(17)21/h2-10,12H,1H3,(H,24,25)/b15-9+.
What are the key properties of 2-chloro-N-[3-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]benzamide?
2-chloro-N-[3-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]benzamide has a molecular weight of 379.87 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenyl]benzamide is sourced from PubChem (CID 9212252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).