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

C16H11N3O4S — CID 779228

IUPAC3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C16H11N3O4S/c20-15(21)11-4-1-5-12(7-11)17-16-18-14(9-24-16)10-3-2-6-13(8-10)19(22)23/h1-9H,(H,17,18)(H,20,21)
InChIKeyKYJUPOUIAXBNDS-UHFFFAOYSA-N
MW341.35 g/mol
LogP4.16
Rot. Bonds5

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

3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 779228) has the molecular formula C16H11N3O4S and a molecular weight of 341.35 g/mol. Its IUPAC name is 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID779228
Molecular FormulaC16H11N3O4S
Molecular Weight341.35 g/mol
Exact Mass341.05
IUPAC Name3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C16H11N3O4S/c20-15(21)11-4-1-5-12(7-11)17-16-18-14(9-24-16)10-3-2-6-13(8-10)19(22)23/h1-9H,(H,17,18)(H,20,21)
InChIKeyKYJUPOUIAXBNDS-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 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid (CID 779228) is 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1.
What is the InChIKey of 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is KYJUPOUIAXBNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4S/c20-15(21)11-4-1-5-12(7-11)17-16-18-14(9-24-16)10-3-2-6-13(8-10)19(22)23/h1-9H,(H,17,18)(H,20,21).
What are the key properties of 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
3-[[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 3-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 779228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).