5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid

C14H11N3O3S — CID 106697479

IUPAC5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCc2cccc(C#N)c2)nc1C(=O)O
InChIInChI=1S/C14H11N3O3S/c1-8(18)12-11(13(19)20)17-14(21-12)16-7-10-4-2-3-9(5-10)6-15/h2-5H,7H2,1H3,(H,16,17)(H,19,20)
InChIKeyYSFOSFLTJNLUCB-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.53
Rot. Bonds5

About 5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid

5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 106697479) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID106697479
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCc2cccc(C#N)c2)nc1C(=O)O
InChIInChI=1S/C14H11N3O3S/c1-8(18)12-11(13(19)20)17-14(21-12)16-7-10-4-2-3-9(5-10)6-15/h2-5H,7H2,1H3,(H,16,17)(H,19,20)
InChIKeyYSFOSFLTJNLUCB-UHFFFAOYSA-N
XLogP2.53
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 47370605
2-[(3-cyanophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571600
5-acetyl-2-(2-chloro-4-cyanoanilino)-1,3-thiazole-4-carboxylic acid
CID 107810511
5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106697783
2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527787
5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid
CID 62312630
3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile
CID 133407141
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
CID 61059964
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
CID 79623839
methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696849
2-[(3-cyanophenyl)methylamino]-3-fluoropyridine-4-carboxylic acid
CID 105382240

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid (CID 106697479) is 5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(NCc2cccc(C#N)c2)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YSFOSFLTJNLUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-8(18)12-11(13(19)20)17-14(21-12)16-7-10-4-2-3-9(5-10)6-15/h2-5H,7H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 301.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).