2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid

C11H9N3O4S — CID 82225715

IUPAC2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(-c2nc(N)sc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O4S/c1-5-2-3-6(4-7(5)14(17)18)8-9(10(15)16)19-11(12)13-8/h2-4H,1H3,(H2,12,13)(H,15,16)
InChIKeySBQKNTGAAVESOQ-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.31
Rot. Bonds3

About 2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid

2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82225715) has the molecular formula C11H9N3O4S and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82225715
Molecular FormulaC11H9N3O4S
Molecular Weight279.28 g/mol
Exact Mass279.03
IUPAC Name2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(-c2nc(N)sc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O4S/c1-5-2-3-6(4-7(5)14(17)18)8-9(10(15)16)19-11(12)13-8/h2-4H,1H3,(H2,12,13)(H,15,16)
InChIKeySBQKNTGAAVESOQ-UHFFFAOYSA-N
XLogP2.31
TPSA119.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
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-amino-4-(4-chloro-3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 22282457
2-amino-4-(4-methoxy-3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82133572
2-amino-4-(4-ethoxy-3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95482127
4-(3-amino-4-methylphenyl)-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227042
ethyl 2-amino-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylate
CID 90477363
2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid
CID 82365028
4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
CID 154095344
2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953982
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
2-amino-N-(2,5-dimethyl-4-nitrophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 103145462
2-ethyl-6-(4-methyl-3-nitrophenyl)pyridine-3-carboxylic acid
CID 116532972
5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid
CID 114317835

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid (CID 82225715) is 2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid is Cc1ccc(-c2nc(N)sc2C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is SBQKNTGAAVESOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4S/c1-5-2-3-6(4-7(5)14(17)18)8-9(10(15)16)19-11(12)13-8/h2-4H,1H3,(H2,12,13)(H,15,16).
What are the key properties of 2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid?
2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methyl-3-nitrophenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82225715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).