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

C16H11N3O4S — CID 779231

IUPAC4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C16H11N3O4S/c20-15(21)10-4-6-12(7-5-10)17-16-18-14(9-24-16)11-2-1-3-13(8-11)19(22)23/h1-9H,(H,17,18)(H,20,21)
InChIKeyYEKBDEKDNHIITG-UHFFFAOYSA-N
MW341.35 g/mol
LogP4.16
Rot. Bonds5

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

4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 779231) has the molecular formula C16H11N3O4S and a molecular weight of 341.35 g/mol. Its IUPAC name is 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID779231
Molecular FormulaC16H11N3O4S
Molecular Weight341.35 g/mol
Exact Mass341.05
IUPAC Name4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C16H11N3O4S/c20-15(21)10-4-6-12(7-5-10)17-16-18-14(9-24-16)11-2-1-3-13(8-11)19(22)23/h1-9H,(H,17,18)(H,20,21)
InChIKeyYEKBDEKDNHIITG-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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid (CID 779231) is 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.
What is the InChIKey of 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is YEKBDEKDNHIITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4S/c20-15(21)10-4-6-12(7-5-10)17-16-18-14(9-24-16)11-2-1-3-13(8-11)19(22)23/h1-9H,(H,17,18)(H,20,21).
What are the key properties of 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
4-[[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 4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 779231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).