N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide

C18H12BrN3OS — CID 9094383

IUPACN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide
SMILESCc1sc(NC(=O)c2cccc(C#N)c2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C18H12BrN3OS/c1-11-16(13-5-7-15(19)8-6-13)21-18(24-11)22-17(23)14-4-2-3-12(9-14)10-20/h2-9H,1H3,(H,21,22,23)
InChIKeyYOKAVIUFDIYXKN-UHFFFAOYSA-N
MW398.29 g/mol
LogP5.01
Rot. Bonds3

About N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide

N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide (PubChem CID 9094383) has the molecular formula C18H12BrN3OS and a molecular weight of 398.29 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide
PubChem CID9094383
Molecular FormulaC18H12BrN3OS
Molecular Weight398.29 g/mol
Exact Mass396.99
IUPAC NameN-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide
SMILESCc1sc(NC(=O)c2cccc(C#N)c2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C18H12BrN3OS/c1-11-16(13-5-7-15(19)8-6-13)21-18(24-11)22-17(23)14-4-2-3-12(9-14)10-20/h2-9H,1H3,(H,21,22,23)
InChIKeyYOKAVIUFDIYXKN-UHFFFAOYSA-N
XLogP5.01
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108747975
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 19211438
3-(cyanomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 78884527
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-methylbenzamide
CID 18224890
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]furan-3-carboxamide
CID 18102185
4-bromo-N-[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 2276030
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 5203850
5-bromo-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]thiophene-3-carboxamide
CID 39323871
3-cyano-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 7770854
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3,4,5-triethoxybenzamide
CID 19211561
N-(4-bromo-2-methylphenyl)-3-cyanobenzamide
CID 18777750
2-bromo-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 87665805

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide?
The IUPAC name of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide (CID 9094383) is N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide?
The canonical SMILES for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide is Cc1sc(NC(=O)c2cccc(C#N)c2)nc1-c1ccc(Br)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide?
The InChIKey is YOKAVIUFDIYXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3OS/c1-11-16(13-5-7-15(19)8-6-13)21-18(24-11)22-17(23)14-4-2-3-12(9-14)10-20/h2-9H,1H3,(H,21,22,23).
What are the key properties of N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide?
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide has a molecular weight of 398.29 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-cyanobenzamide is sourced from PubChem (CID 9094383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).