4-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid

C15H15N3O4S — CID 39164401

IUPAC4-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESCC(C)C(=O)Nc1nc(C(=O)Nc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C15H15N3O4S/c1-8(2)12(19)18-15-17-11(7-23-15)13(20)16-10-5-3-9(4-6-10)14(21)22/h3-8H,1-2H3,(H,16,20)(H,21,22)(H,17,18,19)
InChIKeyFSZOUDGVOVUNCB-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.69
Rot. Bonds5

About 4-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid

4-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid (PubChem CID 39164401) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 4-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
PubChem CID39164401
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name4-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESCC(C)C(=O)Nc1nc(C(=O)Nc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C15H15N3O4S/c1-8(2)12(19)18-15-17-11(7-23-15)13(20)16-10-5-3-9(4-6-10)14(21)22/h3-8H,1-2H3,(H,16,20)(H,21,22)(H,17,18,19)
InChIKeyFSZOUDGVOVUNCB-UHFFFAOYSA-N
XLogP2.69
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
CID 17172328
2-[(4-chlorobenzoyl)amino]-N-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 16915105
3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 82033235
N-(4-acetylphenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84550613
2-[(4-chlorobenzoyl)amino]-N-phenyl-1,3-thiazole-4-carboxamide
CID 16915094
N-(4-methylphenyl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948187
5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]pyridine-3-carboxylic acid
CID 63153384
tert-butyl N-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]carbamate
CID 134297257
3-[[2-(propanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 39164379
1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207
N-(4-methoxyphenyl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948201
2-benzamido-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide
CID 16914969

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid (CID 39164401) is 4-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid is CC(C)C(=O)Nc1nc(C(=O)Nc2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The InChIKey is FSZOUDGVOVUNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-8(2)12(19)18-15-17-11(7-23-15)13(20)16-10-5-3-9(4-6-10)14(21)22/h3-8H,1-2H3,(H,16,20)(H,21,22)(H,17,18,19).
What are the key properties of 4-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
4-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid has a molecular weight of 333.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 39164401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).