3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid

C11H7N3O5S — CID 63021820

IUPAC3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cscn2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H7N3O5S/c15-10(8-4-20-5-12-8)13-7-2-1-6(11(16)17)3-9(7)14(18)19/h1-5H,(H,13,15)(H,16,17)
InChIKeyKVEYORCHEZIWIC-UHFFFAOYSA-N
MW293.26 g/mol
LogP2.00
Rot. Bonds4

About 3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid

3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid (PubChem CID 63021820) has the molecular formula C11H7N3O5S and a molecular weight of 293.26 g/mol. Its IUPAC name is 3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid
PubChem CID63021820
Molecular FormulaC11H7N3O5S
Molecular Weight293.26 g/mol
Exact Mass293.01
IUPAC Name3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cscn2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H7N3O5S/c15-10(8-4-20-5-12-8)13-7-2-1-6(11(16)17)3-9(7)14(18)19/h1-5H,(H,13,15)(H,16,17)
InChIKeyKVEYORCHEZIWIC-UHFFFAOYSA-N
XLogP2.00
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 52.00
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

N-(2,4-dinitrophenyl)-1,3-thiazole-4-carboxamide
CID 63047836
3-nitro-4-(pyridine-4-carbonylamino)benzoic acid
CID 60846267
3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 60846126
N-(2-fluoro-5-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 62044834
N-(4-amino-3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 170986417
4-(furan-3-carbonylamino)-3-nitrobenzoic acid
CID 60844724
3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid
CID 60846112
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
4-(2,4-dichloroanilino)-3-nitrobenzoic acid
CID 30053169
4-chloro-N-(4-chloro-2-nitrophenyl)pyridine-2-carboxamide
CID 60705527
4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid
CID 60846117
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid?
The IUPAC name of 3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid (CID 63021820) is 3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid.
What is the SMILES notation for 3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid?
The canonical SMILES for 3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid is O=C(O)c1ccc(NC(=O)c2cscn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid?
The InChIKey is KVEYORCHEZIWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O5S/c15-10(8-4-20-5-12-8)13-7-2-1-6(11(16)17)3-9(7)14(18)19/h1-5H,(H,13,15)(H,16,17).
What are the key properties of 3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid?
3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid has a molecular weight of 293.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid is sourced from PubChem (CID 63021820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).