5-[(2-nitrophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid

C11H9N3O6S2 — CID 86567421

IUPAC5-[(2-nitrophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NS(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O6S2/c15-11(16)9-10(21-6-12-9)13-22(19,20)5-7-3-1-2-4-8(7)14(17)18/h1-4,6,13H,5H2,(H,15,16)
InChIKeyDYLJXXDAMLCUHT-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.69
Rot. Bonds6

About 5-[(2-nitrophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid

5-[(2-nitrophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 86567421) has the molecular formula C11H9N3O6S2 and a molecular weight of 343.34 g/mol. Its IUPAC name is 5-[(2-nitrophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-nitrophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID86567421
Molecular FormulaC11H9N3O6S2
Molecular Weight343.34 g/mol
Exact Mass342.99
IUPAC Name5-[(2-nitrophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NS(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O6S2/c15-11(16)9-10(21-6-12-9)13-22(19,20)5-7-3-1-2-4-8(7)14(17)18/h1-4,6,13H,5H2,(H,15,16)
InChIKeyDYLJXXDAMLCUHT-UHFFFAOYSA-N
XLogP1.69
TPSA139.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.69
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

5-[2-(2-chlorophenyl)ethylsulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 86567825
N-(4-hydroxyphenyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62022225
2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
CID 62022787
1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide
CID 62946479
2-[(2-nitrophenyl)methylsulfonylamino]acetamide
CID 64591767
4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid
CID 62021246
N-(4-chloro-2-pyridinyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75456857
N-[4-(benzenesulfonyl)thiophen-3-yl]-1-(2-nitrophenyl)methanesulfonamide
CID 3447803
N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 65314292
(2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 104934781
N-(4-methyl-3-pyridinyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75449066
1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 3734550

Frequently Asked Questions

What is the IUPAC name of 5-[(2-nitrophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(2-nitrophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid (CID 86567421) is 5-[(2-nitrophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-nitrophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-nitrophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1NS(=O)(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-[(2-nitrophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DYLJXXDAMLCUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O6S2/c15-11(16)9-10(21-6-12-9)13-22(19,20)5-7-3-1-2-4-8(7)14(17)18/h1-4,6,13H,5H2,(H,15,16).
What are the key properties of 5-[(2-nitrophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid?
5-[(2-nitrophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-nitrophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 86567421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).