2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C13H9N3O3S — CID 66380263

IUPAC2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1cccc(C(=O)NCc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C13H9N3O3S/c14-5-8-2-1-3-9(4-8)12(17)15-6-11-16-10(7-20-11)13(18)19/h1-4,7H,6H2,(H,15,17)(H,18,19)
InChIKeyMLLADFSSZBSRNX-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.64
Rot. Bonds4

About 2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380263) has the molecular formula C13H9N3O3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380263
Molecular FormulaC13H9N3O3S
Molecular Weight287.30 g/mol
Exact Mass287.04
IUPAC Name2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESN#Cc1cccc(C(=O)NCc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C13H9N3O3S/c14-5-8-2-1-3-9(4-8)12(17)15-6-11-16-10(7-20-11)13(18)19/h1-4,7H,6H2,(H,15,17)(H,18,19)
InChIKeyMLLADFSSZBSRNX-UHFFFAOYSA-N
XLogP1.64
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3-hydroxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381423
2-[[(3-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380639
2-[(naphthalene-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 166178694
2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379283
2-[[(3-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379524
2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379878
3-cyano-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 34072489
3-cyano-N-[2-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]ethyl]benzamide
CID 110393548
2-[2-[(3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375392
3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 110728060
2-(benzamidomethyl)-1,3-thiazole-4-carboxylate
CID 7140214
3-cyano-N-(pyridazin-3-ylmethyl)benzamide
CID 106832275

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66380263) is 2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is N#Cc1cccc(C(=O)NCc2nc(C(=O)O)cs2)c1.
What is the InChIKey of 2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MLLADFSSZBSRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S/c14-5-8-2-1-3-9(4-8)12(17)15-6-11-16-10(7-20-11)13(18)19/h1-4,7H,6H2,(H,15,17)(H,18,19).
What are the key properties of 2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 287.30 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-cyanobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).