3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid

C12H10BrN3O4S — CID 106382760

IUPAC3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
SMILESO=C(NCc1csc(=O)[nH]1)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H10BrN3O4S/c13-8-3-6(10(17)18)1-2-9(8)16-11(19)14-4-7-5-21-12(20)15-7/h1-3,5H,4H2,(H,15,20)(H,17,18)(H2,14,16,19)
InChIKeyXHFVTYCMMAGJHO-UHFFFAOYSA-N
MW372.20 g/mol
LogP2.22
Rot. Bonds4

About 3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid

3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid (PubChem CID 106382760) has the molecular formula C12H10BrN3O4S and a molecular weight of 372.20 g/mol. Its IUPAC name is 3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
PubChem CID106382760
Molecular FormulaC12H10BrN3O4S
Molecular Weight372.20 g/mol
Exact Mass370.96
IUPAC Name3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
SMILESO=C(NCc1csc(=O)[nH]1)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H10BrN3O4S/c13-8-3-6(10(17)18)1-2-9(8)16-11(19)14-4-7-5-21-12(20)15-7/h1-3,5H,4H2,(H,15,20)(H,17,18)(H2,14,16,19)
InChIKeyXHFVTYCMMAGJHO-UHFFFAOYSA-N
XLogP2.22
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382748
4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382906
3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106382731
2-fluoro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382884
4-bromo-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 103775053
5-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 106383121
3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 104763906
4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379375
2,2,3-trimethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
CID 106382833
3-bromo-4-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 114943447
2-bromo-5-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 113341004
3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid (CID 106382760) is 3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid is O=C(NCc1csc(=O)[nH]1)Nc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is XHFVTYCMMAGJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O4S/c13-8-3-6(10(17)18)1-2-9(8)16-11(19)14-4-7-5-21-12(20)15-7/h1-3,5H,4H2,(H,15,20)(H,17,18)(H2,14,16,19).
What are the key properties of 3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid?
3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 372.20 g/mol, XLogP of 2.22, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106382760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).