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

C10H7N3O6S2 — CID 121215679

IUPAC2-[(4-nitrophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C10H7N3O6S2/c14-9(15)8-5-20-10(11-8)12-21(18,19)7-3-1-6(2-4-7)13(16)17/h1-5H,(H,11,12)(H,14,15)
InChIKeyCJOLRRQKRDWIRZ-UHFFFAOYSA-N
MW329.32 g/mol
LogP1.55
Rot. Bonds5

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

2-[(4-nitrophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 121215679) has the molecular formula C10H7N3O6S2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-nitrophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID121215679
Molecular FormulaC10H7N3O6S2
Molecular Weight329.32 g/mol
Exact Mass328.98
IUPAC Name2-[(4-nitrophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C10H7N3O6S2/c14-9(15)8-5-20-10(11-8)12-21(18,19)7-3-1-6(2-4-7)13(16)17/h1-5H,(H,11,12)(H,14,15)
InChIKeyCJOLRRQKRDWIRZ-UHFFFAOYSA-N
XLogP1.55
TPSA139.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(4-tert-butylphenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 28858371
N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide
CID 4060858
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 28858305
4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-nitrobenzoic acid
CID 139086395
2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 108802071
4-(4-nitrophenyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59216632
N-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide
CID 10298989
4-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 2246052
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
[(4-nitrophenyl)sulfonylamino]carbamic acid
CID 170161166
N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 100974632
N-(4-acetyl-1,3-thiazol-2-yl)-6-chloropyridine-3-sulfonamide
CID 62997780

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4-nitrophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid (CID 121215679) is 2-[(4-nitrophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-nitrophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-nitrophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[(4-nitrophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CJOLRRQKRDWIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O6S2/c14-9(15)8-5-20-10(11-8)12-21(18,19)7-3-1-6(2-4-7)13(16)17/h1-5H,(H,11,12)(H,14,15).
What are the key properties of 2-[(4-nitrophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid?
2-[(4-nitrophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 329.32 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121215679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).