2-nitro-6-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid

C17H11N3O5S — CID 2849510

IUPAC2-nitro-6-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C17H11N3O5S/c21-15(11-7-4-8-13(20(24)25)14(11)16(22)23)19-17-18-12(9-26-17)10-5-2-1-3-6-10/h1-9H,(H,22,23)(H,18,19,21)
InChIKeyIIJIHXLFACGVFB-UHFFFAOYSA-N
MW369.36 g/mol
LogP3.67
Rot. Bonds5

About 2-nitro-6-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid

2-nitro-6-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid (PubChem CID 2849510) has the molecular formula C17H11N3O5S and a molecular weight of 369.36 g/mol. Its IUPAC name is 2-nitro-6-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-nitro-6-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid
PubChem CID2849510
Molecular FormulaC17H11N3O5S
Molecular Weight369.36 g/mol
Exact Mass369.04
IUPAC Name2-nitro-6-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C17H11N3O5S/c21-15(11-7-4-8-13(20(24)25)14(11)16(22)23)19-17-18-12(9-26-17)10-5-2-1-3-6-10/h1-9H,(H,22,23)(H,18,19,21)
InChIKeyIIJIHXLFACGVFB-UHFFFAOYSA-N
XLogP3.67
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-nitro-6-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3106386
N-(4-Phenyl-thiazol-2-yl)-phthalamic acid
CID 739384
2-(N-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid
CID 2246462
6-Nitro-N-(4-p-tolyl-thiazol-2-yl)-phthalamic acid
CID 3123320
N-(4-Methyl-thiazol-2-yl)-6-nitro-phthalamic acid
CID 3110316
3-((4-(3-Nitrophenyl)thiazol-2-yl)amino)benzoic acid
CID 779228
2-[2-(2-Fluoroanilino)-1,3-thiazol-4-yl]benzoic acid
CID 152869434
3-[(4-Phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 708878
4-{[4-(3-Nitrophenyl)-1,3-thiazol-2-yl]amino}benzoic acid
CID 779231
2-nitro-6-{N-[4-(3-nitrophenyl)(1,3-thiazol-2-yl)]carbamoyl}benzoic acid
CID 3110581
2-[[4-(3-Nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 155546940
2-{N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl}benzoic acid
CID 2246507

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-nitro-6-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid (CID 2849510) is 2-nitro-6-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-nitro-6-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-nitro-6-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid is O=C(Nc1nc(-c2ccccc2)cs1)c1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-nitro-6-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid?
The InChIKey is IIJIHXLFACGVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O5S/c21-15(11-7-4-8-13(20(24)25)14(11)16(22)23)19-17-18-12(9-26-17)10-5-2-1-3-6-10/h1-9H,(H,22,23)(H,18,19,21).
What are the key properties of 2-nitro-6-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid?
2-nitro-6-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid has a molecular weight of 369.36 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 2849510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).