5-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2,3-dimethylbenzoic acid

C14H15N3O3S — CID 63021221

IUPAC5-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2,3-dimethylbenzoic acid
SMILESCc1cc(NC(=O)c2sc(N)nc2C)cc(C(=O)O)c1C
InChIInChI=1S/C14H15N3O3S/c1-6-4-9(5-10(7(6)2)13(19)20)17-12(18)11-8(3)16-14(15)21-11/h4-5H,1-3H3,(H2,15,16)(H,17,18)(H,19,20)
InChIKeySWEDGDGSJCPULY-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.60
Rot. Bonds3

About 5-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2,3-dimethylbenzoic acid

5-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2,3-dimethylbenzoic acid (PubChem CID 63021221) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 5-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2,3-dimethylbenzoic acid
PubChem CID63021221
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name5-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2,3-dimethylbenzoic acid
SMILESCc1cc(NC(=O)c2sc(N)nc2C)cc(C(=O)O)c1C
InChIInChI=1S/C14H15N3O3S/c1-6-4-9(5-10(7(6)2)13(19)20)17-12(18)11-8(3)16-14(15)21-11/h4-5H,1-3H3,(H2,15,16)(H,17,18)(H,19,20)
InChIKeySWEDGDGSJCPULY-UHFFFAOYSA-N
XLogP2.60
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 735558
4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2-methoxybenzoic acid
CID 107208052
2-amino-N-(3-fluoro-5-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 79049476
2-amino-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62793569
2-amino-4-methyl-N-naphthalen-2-yl-1,3-thiazole-5-carboxamide
CID 62794262
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
2-amino-N-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62794412
2-amino-N-(5-bromo-3-pyridinyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 114222286
5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,3-dimethylbenzoic acid
CID 79976429
2-amino-4-methyl-N-[4-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 62792729
2-amino-N-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62793227
N-(5-acetamido-2-methylphenyl)-2-amino-4-methyl-1,3-thiazole-5-carboxamide
CID 62794259

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2,3-dimethylbenzoic acid (CID 63021221) is 5-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2,3-dimethylbenzoic acid is Cc1cc(NC(=O)c2sc(N)nc2C)cc(C(=O)O)c1C.
What is the InChIKey of 5-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2,3-dimethylbenzoic acid?
The InChIKey is SWEDGDGSJCPULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-6-4-9(5-10(7(6)2)13(19)20)17-12(18)11-8(3)16-14(15)21-11/h4-5H,1-3H3,(H2,15,16)(H,17,18)(H,19,20).
What are the key properties of 5-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2,3-dimethylbenzoic acid?
5-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2,3-dimethylbenzoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 63021221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).