2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid

C16H11N3O4S — CID 155546940

IUPAC2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C16H11N3O4S/c20-15(21)12-6-1-2-7-13(12)17-16-18-14(9-24-16)10-4-3-5-11(8-10)19(22)23/h1-9H,(H,17,18)(H,20,21)
InChIKeyRPLBKHIWZHPCGW-UHFFFAOYSA-N
MW341.35 g/mol
LogP4.16
Rot. Bonds5

About 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid

2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 155546940) has the molecular formula C16H11N3O4S and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID155546940
Molecular FormulaC16H11N3O4S
Molecular Weight341.35 g/mol
Exact Mass341.05
IUPAC Name2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C16H11N3O4S/c20-15(21)12-6-1-2-7-13(12)17-16-18-14(9-24-16)10-4-3-5-11(8-10)19(22)23/h1-9H,(H,17,18)(H,20,21)
InChIKeyRPLBKHIWZHPCGW-UHFFFAOYSA-N
XLogP4.16
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 54.16
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'}

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Related Compounds

4-[(4-Phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3106386
3-[2-(2-Methylanilino)-1,3-thiazol-4-yl]benzoic acid
CID 147535030
NF-kappaBeta activator 1
CID 151901137
2-(N-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid
CID 2246462
4-[(4-Phenyl-1,3-thiazol-2-yl)amino]benzoic acid hydrobromide
CID 2877404
2-{[4-(4-Methylphenyl)-1,3-thiazol-2-YL]carbamoyl}-6-nitrobenzoic acid
CID 3123320
1-{3-[4-(3-Nitro-phenyl)-thiazol-2-ylamino]-phenyl}-ethanone
CID 11958835
4-[[5-(Carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]amino]benzoic acid
CID 15991495
N-(4-Methyl-thiazol-2-yl)-6-nitro-phthalamic acid
CID 3110316
3-{[4-(3-Nitrophenyl)-1,3-thiazol-2-yl]amino}benzoic acid
CID 779228
3-{[4-(Naphthalen-2-yl)-1,3-thiazol-2-yl]amino}benzoic acid
CID 7328979

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid (CID 155546940) is 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is RPLBKHIWZHPCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4S/c20-15(21)12-6-1-2-7-13(12)17-16-18-14(9-24-16)10-4-3-5-11(8-10)19(22)23/h1-9H,(H,17,18)(H,20,21).
What are the key properties of 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 341.35 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 155546940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).