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

C12H10BrN3O4S — CID 106382748

IUPAC5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
SMILESO=C(NCc1csc(=O)[nH]1)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H10BrN3O4S/c13-6-1-2-9(8(3-6)10(17)18)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)
InChIKeyKJGXIDQDQVTSAF-UHFFFAOYSA-N
MW372.20 g/mol
LogP2.22
Rot. Bonds4

About 5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid

5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid (PubChem CID 106382748) has the molecular formula C12H10BrN3O4S and a molecular weight of 372.20 g/mol. Its IUPAC name is 5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
PubChem CID106382748
Molecular FormulaC12H10BrN3O4S
Molecular Weight372.20 g/mol
Exact Mass370.96
IUPAC Name5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
SMILESO=C(NCc1csc(=O)[nH]1)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H10BrN3O4S/c13-6-1-2-9(8(3-6)10(17)18)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)
InChIKeyKJGXIDQDQVTSAF-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

3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382760
4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382906
2-amino-5-bromo-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106382415
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
2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid
CID 62075045
4-bromo-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 103775053
4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
CID 63244279
5-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 62074358
5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
CID 106403618
4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 114181500
5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]benzoic acid
CID 62074372

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid (CID 106382748) is 5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid is O=C(NCc1csc(=O)[nH]1)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is KJGXIDQDQVTSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O4S/c13-6-1-2-9(8(3-6)10(17)18)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 5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid?
5-bromo-2-[(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 5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106382748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).