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

C12H10ClN3O4S — CID 106382906

IUPAC4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
SMILESO=C(NCc1csc(=O)[nH]1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H10ClN3O4S/c13-6-1-2-8(10(17)18)9(3-6)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)
InChIKeyHGKBDSOUTGAYGC-UHFFFAOYSA-N
MW327.75 g/mol
LogP2.11
Rot. Bonds4

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

4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid (PubChem CID 106382906) has the molecular formula C12H10ClN3O4S and a molecular weight of 327.75 g/mol. Its IUPAC name is 4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
PubChem CID106382906
Molecular FormulaC12H10ClN3O4S
Molecular Weight327.75 g/mol
Exact Mass327.01
IUPAC Name4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
SMILESO=C(NCc1csc(=O)[nH]1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H10ClN3O4S/c13-6-1-2-8(10(17)18)9(3-6)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)
InChIKeyHGKBDSOUTGAYGC-UHFFFAOYSA-N
XLogP2.11
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 52.11
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-(thiophen-2-ylmethylcarbamoylamino)benzoic acid
CID 61195227
3-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382760
2-fluoro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382884
5-chloro-2-(methylamino)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383388
3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106382731
4-chloro-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]benzoic acid
CID 63283499
4-chloro-2-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 61475728
4-chloro-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64524113
5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
CID 63244723
4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 61191026
4-chloro-2-(2-methylbutylcarbamoylamino)benzoic acid
CID 62692918

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid (CID 106382906) is 4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid is O=C(NCc1csc(=O)[nH]1)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is HGKBDSOUTGAYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4S/c13-6-1-2-8(10(17)18)9(3-6)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 4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid?
4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 327.75 g/mol, XLogP of 2.11, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106382906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).