3,4-dichloro-N-[cyano(phenyl)methyl]-1,2-thiazole-5-carboxamide

C12H7Cl2N3OS — CID 54115728

IUPAC3,4-dichloro-N-[cyano(phenyl)methyl]-1,2-thiazole-5-carboxamide
SMILESN#CC(NC(=O)c1snc(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C12H7Cl2N3OS/c13-9-10(19-17-11(9)14)12(18)16-8(6-15)7-4-2-1-3-5-7/h1-5,8H,(H,16,18)
InChIKeyNKFHHCIZRHVSEY-UHFFFAOYSA-N
MW312.18 g/mol
LogP3.44
Rot. Bonds3

About 3,4-dichloro-N-[cyano(phenyl)methyl]-1,2-thiazole-5-carboxamide

3,4-dichloro-N-[cyano(phenyl)methyl]-1,2-thiazole-5-carboxamide (PubChem CID 54115728) has the molecular formula C12H7Cl2N3OS and a molecular weight of 312.18 g/mol. Its IUPAC name is 3,4-dichloro-N-[cyano(phenyl)methyl]-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-[cyano(phenyl)methyl]-1,2-thiazole-5-carboxamide
PubChem CID54115728
Molecular FormulaC12H7Cl2N3OS
Molecular Weight312.18 g/mol
Exact Mass310.97
IUPAC Name3,4-dichloro-N-[cyano(phenyl)methyl]-1,2-thiazole-5-carboxamide
SMILESN#CC(NC(=O)c1snc(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C12H7Cl2N3OS/c13-9-10(19-17-11(9)14)12(18)16-8(6-15)7-4-2-1-3-5-7/h1-5,8H,(H,16,18)
InChIKeyNKFHHCIZRHVSEY-UHFFFAOYSA-N
XLogP3.44
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dichloro-N-(1-phenylethyl)-1,2-thiazole-5-carboxamide
CID 70245298
2,6-dichloro-N-[cyano(phenyl)methyl]pyridine-4-carboxamide
CID 103605980
[(R)-cyano(phenyl)methyl]carbamic acid
CID 90107575
1-[cyano(phenyl)methyl]-3-methylurea
CID 86162991
3,4-dichloro-N-[(2-cyano-2-phenylethylidene)amino]-N-methyl-1,2-thiazole-5-carboxamide
CID 90742892
4-chloro-N-[cyano(phenyl)methyl]-2-hydroxybenzamide
CID 60717552
N-[cyano(phenyl)methyl]-4-methylbenzamide
CID 10399858
2-chloro-N-[(R)-(4-chlorophenyl)-cyanomethyl]benzamide
CID 685432
4-cyano-N-[cyano(phenyl)methyl]benzamide
CID 60659354
N-[cyano(phenyl)methyl]-2-methylbenzamide
CID 60659356
3,4-dichloro-N-[1-[4-(4-chlorophenyl)phenyl]ethyl]-1,2-thiazole-5-carboxamide
CID 70903593
N-[cyano(phenyl)methyl]cyclobutanecarboxamide
CID 60699487

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[cyano(phenyl)methyl]-1,2-thiazole-5-carboxamide?
The IUPAC name of 3,4-dichloro-N-[cyano(phenyl)methyl]-1,2-thiazole-5-carboxamide (CID 54115728) is 3,4-dichloro-N-[cyano(phenyl)methyl]-1,2-thiazole-5-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-[cyano(phenyl)methyl]-1,2-thiazole-5-carboxamide?
The canonical SMILES for 3,4-dichloro-N-[cyano(phenyl)methyl]-1,2-thiazole-5-carboxamide is N#CC(NC(=O)c1snc(Cl)c1Cl)c1ccccc1.
What is the InChIKey of 3,4-dichloro-N-[cyano(phenyl)methyl]-1,2-thiazole-5-carboxamide?
The InChIKey is NKFHHCIZRHVSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3OS/c13-9-10(19-17-11(9)14)12(18)16-8(6-15)7-4-2-1-3-5-7/h1-5,8H,(H,16,18).
What are the key properties of 3,4-dichloro-N-[cyano(phenyl)methyl]-1,2-thiazole-5-carboxamide?
3,4-dichloro-N-[cyano(phenyl)methyl]-1,2-thiazole-5-carboxamide has a molecular weight of 312.18 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[cyano(phenyl)methyl]-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 54115728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).