2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid

C12H9N3O5S — CID 65199661

IUPAC2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid
SMILESCc1nc(C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)O)cs1
InChIInChI=1S/C12H9N3O5S/c1-6-13-10(5-21-6)11(16)14-9-4-7(15(19)20)2-3-8(9)12(17)18/h2-5H,1H3,(H,14,16)(H,17,18)
InChIKeyCIHHEDHOZXONIU-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.31
Rot. Bonds4

About 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid

2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid (PubChem CID 65199661) has the molecular formula C12H9N3O5S and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid
PubChem CID65199661
Molecular FormulaC12H9N3O5S
Molecular Weight307.29 g/mol
Exact Mass307.03
IUPAC Name2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid
SMILESCc1nc(C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)O)cs1
InChIInChI=1S/C12H9N3O5S/c1-6-13-10(5-21-6)11(16)14-9-4-7(15(19)20)2-3-8(9)12(17)18/h2-5H,1H3,(H,14,16)(H,17,18)
InChIKeyCIHHEDHOZXONIU-UHFFFAOYSA-N
XLogP2.31
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.31
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-nitro-2-(thiadiazole-4-carbonylamino)benzoic acid
CID 65214660
2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid
CID 63110771
5-hydroxy-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]benzoic acid
CID 65199858
4-nitro-2-(pyridine-4-carbonylamino)benzoic acid
CID 63111000
2-(1-aminoethyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 66390995
2-amino-N-(2-chloro-5-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 62786667
N-(2-methyl-5-nitrophenyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 36663035
2,4-difluoro-5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]benzoic acid
CID 65200000
[2-(methylcarbamoyl)-5-nitrophenyl]carbamic acid
CID 170316212
2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 2679272
4-nitro-2-(prop-2-enoylamino)benzoic acid
CID 63110805
2-(2-methylbutanoylamino)-4-nitrobenzoic acid
CID 55177104

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid?
The IUPAC name of 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid (CID 65199661) is 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid is Cc1nc(C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)O)cs1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid?
The InChIKey is CIHHEDHOZXONIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5S/c1-6-13-10(5-21-6)11(16)14-9-4-7(15(19)20)2-3-8(9)12(17)18/h2-5H,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid?
2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid has a molecular weight of 307.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 65199661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).