4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid

C13H13N3O4S — CID 61465540

IUPAC4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid
SMILESCc1nc(NC(=O)Nc2ccc(C(=O)O)cc2O)sc1C
InChIInChI=1S/C13H13N3O4S/c1-6-7(2)21-13(14-6)16-12(20)15-9-4-3-8(11(18)19)5-10(9)17/h3-5,17H,1-2H3,(H,18,19)(H2,14,15,16,20)
InChIKeyGPBIXWBZJYZBRA-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.81
Rot. Bonds3

About 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid

4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid (PubChem CID 61465540) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid
PubChem CID61465540
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid
SMILESCc1nc(NC(=O)Nc2ccc(C(=O)O)cc2O)sc1C
InChIInChI=1S/C13H13N3O4S/c1-6-7(2)21-13(14-6)16-12(20)15-9-4-3-8(11(18)19)5-10(9)17/h3-5,17H,1-2H3,(H,18,19)(H2,14,15,16,20)
InChIKeyGPBIXWBZJYZBRA-UHFFFAOYSA-N
XLogP2.81
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N'-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(2-hydroxy-4-methylphenyl)oxamide
CID 108529987
2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-fluorobenzoic acid
CID 61465706
3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbenzoic acid
CID 62948769
3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid
CID 127049610
2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-6-fluorobenzoic acid
CID 61465707
4-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-hydroxybenzoic acid
CID 62830080
3-hydroxy-4-(propylcarbamoylamino)benzoic acid
CID 60829260
4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid
CID 55024977
4-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxybenzoic acid
CID 60827236
4-(2-chloropropanoylamino)-3-hydroxybenzoic acid
CID 108744195
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 61181802
3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid
CID 113485748

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid (CID 61465540) is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid is Cc1nc(NC(=O)Nc2ccc(C(=O)O)cc2O)sc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid?
The InChIKey is GPBIXWBZJYZBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-6-7(2)21-13(14-6)16-12(20)15-9-4-3-8(11(18)19)5-10(9)17/h3-5,17H,1-2H3,(H,18,19)(H2,14,15,16,20).
What are the key properties of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid?
4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid has a molecular weight of 307.33 g/mol, XLogP of 2.81, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-3-hydroxybenzoic acid is sourced from PubChem (CID 61465540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).