2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid

C12H9N3O5S — CID 107811028

IUPAC2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(NC(=O)c2nc(C(=O)O)cs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O5S/c1-6-7(3-2-4-9(6)15(19)20)13-10(16)11-14-8(5-21-11)12(17)18/h2-5H,1H3,(H,13,16)(H,17,18)
InChIKeyZKGHRPMKHOMNSB-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.31
Rot. Bonds4

About 2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid

2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 107811028) has the molecular formula C12H9N3O5S and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
PubChem CID107811028
Molecular FormulaC12H9N3O5S
Molecular Weight307.29 g/mol
Exact Mass307.03
IUPAC Name2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(NC(=O)c2nc(C(=O)O)cs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O5S/c1-6-7(3-2-4-9(6)15(19)20)13-10(16)11-14-8(5-21-11)12(17)18/h2-5H,1H3,(H,13,16)(H,17,18)
InChIKeyZKGHRPMKHOMNSB-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

2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 66390801
N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 84551093
2-[(2-ethylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696638
N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide
CID 675560
2-[(3-fluoro-4-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697344
5-methyl-N-(2-methyl-3-nitrophenyl)-1,2-oxazole-3-carboxamide
CID 17255520
N-(2-methyl-3-nitrophenyl)quinoxaline-2-carboxamide
CID 17420585
3-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide
CID 47233812
(2-methyl-3-nitrophenyl)urea
CID 22416531
2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696537
2-(methylamino)-N-(2-methyl-3-nitrophenyl)benzamide
CID 60706284
2,4,5-trimethyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 100709194

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid (CID 107811028) is 2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid is Cc1c(NC(=O)c2nc(C(=O)O)cs2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZKGHRPMKHOMNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5S/c1-6-7(3-2-4-9(6)15(19)20)13-10(16)11-14-8(5-21-11)12(17)18/h2-5H,1H3,(H,13,16)(H,17,18).
What are the key properties of 2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
2-[(2-methyl-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic 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-3-nitrophenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 107811028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).