2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid

C17H11N3O7S2 — CID 2269968

IUPAC2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C17H11N3O7S2/c21-15(12-3-1-2-4-13(12)16(22)23)19-17-18-9-14(28-17)29(26,27)11-7-5-10(6-8-11)20(24)25/h1-9H,(H,22,23)(H,18,19,21)
InChIKeyZIJJXHQRIQVJBU-UHFFFAOYSA-N
MW433.42 g/mol
LogP2.83
Rot. Bonds6

About 2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid

2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid (PubChem CID 2269968) has the molecular formula C17H11N3O7S2 and a molecular weight of 433.42 g/mol. Its IUPAC name is 2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid
PubChem CID2269968
Molecular FormulaC17H11N3O7S2
Molecular Weight433.42 g/mol
Exact Mass433.00
IUPAC Name2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C17H11N3O7S2/c21-15(12-3-1-2-4-13(12)16(22)23)19-17-18-9-14(28-17)29(26,27)11-7-5-10(6-8-11)20(24)25/h1-9H,(H,22,23)(H,18,19,21)
InChIKeyZIJJXHQRIQVJBU-UHFFFAOYSA-N
XLogP2.83
TPSA156.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 3646812
4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2318937
2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2486533
4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 5167159
N-[3-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 17154535
2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 3542122
4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 4266269
2-(2-ethoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 3899391
2-(4-chlorophenyl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 2202172
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2412653
N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 4092757
3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 3879234

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid (CID 2269968) is 2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
The InChIKey is ZIJJXHQRIQVJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O7S2/c21-15(12-3-1-2-4-13(12)16(22)23)19-17-18-9-14(28-17)29(26,27)11-7-5-10(6-8-11)20(24)25/h1-9H,(H,22,23)(H,18,19,21).
What are the key properties of 2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid?
2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid has a molecular weight of 433.42 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 2269968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).