2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid

C12H9N3O5S — CID 3110316

IUPAC2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid
SMILESCc1csc(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)O)n1
InChIInChI=1S/C12H9N3O5S/c1-6-5-21-12(13-6)14-10(16)7-3-2-4-8(15(19)20)9(7)11(17)18/h2-5H,1H3,(H,17,18)(H,13,14,16)
InChIKeyCLMWNONAIDOHBO-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.31
Rot. Bonds4

About 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid

2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid (PubChem CID 3110316) has the molecular formula C12H9N3O5S and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid
PubChem CID3110316
Molecular FormulaC12H9N3O5S
Molecular Weight307.29 g/mol
Exact Mass307.03
IUPAC Name2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid
SMILESCc1csc(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)O)n1
InChIInChI=1S/C12H9N3O5S/c1-6-5-21-12(13-6)14-10(16)7-3-2-4-8(15(19)20)9(7)11(17)18/h2-5H,1H3,(H,17,18)(H,13,14,16)
InChIKeyCLMWNONAIDOHBO-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

Ethyl (2-{[(3-nitrophenyl)carbonyl]amino}-1,3-thiazol-4-yl)acetate
CID 814169
N-(4-Methyl-thiazol-2-yl)-phthalamic acid
CID 653107
2-(N-benzothiazol-2-ylcarbamoyl)-3-nitrobenzoic acid
CID 2246462
2-{[4-(4-Methylphenyl)-1,3-thiazol-2-YL]carbamoyl}-6-nitrobenzoic acid
CID 3123320
3-{[4-(3-Nitrophenyl)-1,3-thiazol-2-yl]amino}benzoic acid
CID 779228
4-Methyl-N-(4-methyl-thiazol-2-yl)-phthalamic acid
CID 645848
2-Nitro-6-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]benzoic acid
CID 2849510
2-nitro-6-{N-[4-(3-nitrophenyl)(1,3-thiazol-2-yl)]carbamoyl}benzoic acid
CID 3110581
2-[[4-(3-Nitrophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 155546940
3-Nitro-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]benzoic acid
CID 262227
Cambridge id 5807757
CID 2870303
2-[(5-Methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid
CID 4914972

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid (CID 3110316) is 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid is Cc1csc(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)O)n1.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid?
The InChIKey is CLMWNONAIDOHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5S/c1-6-5-21-12(13-6)14-10(16)7-3-2-4-8(15(19)20)9(7)11(17)18/h2-5H,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid?
2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-6-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-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid is sourced from PubChem (CID 3110316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).