5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide

C11H13N3O3S3 — CID 77047038

IUPAC5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2nc(C(C)=NO)cs2)s1
InChIInChI=1S/C11H13N3O3S3/c1-3-8-4-5-10(19-8)20(16,17)14-11-12-9(6-18-11)7(2)13-15/h4-6,15H,3H2,1-2H3,(H,12,14)
InChIKeyICIZEBAZJKPBNY-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.77
Rot. Bonds5

About 5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide

5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide (PubChem CID 77047038) has the molecular formula C11H13N3O3S3 and a molecular weight of 331.44 g/mol. Its IUPAC name is 5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide
PubChem CID77047038
Molecular FormulaC11H13N3O3S3
Molecular Weight331.44 g/mol
Exact Mass331.01
IUPAC Name5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2nc(C(C)=NO)cs2)s1
InChIInChI=1S/C11H13N3O3S3/c1-3-8-4-5-10(19-8)20(16,17)14-11-12-9(6-18-11)7(2)13-15/h4-6,15H,3H2,1-2H3,(H,12,14)
InChIKeyICIZEBAZJKPBNY-UHFFFAOYSA-N
XLogP2.77
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 77046639
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,5-dimethylbenzenesulfonamide
CID 77046980
N-[1-[2-(2-methylpropylsulfamoylamino)-1,3-thiazol-4-yl]ethylidene]hydroxylamine
CID 104978674
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methoxyethanesulfonamide
CID 64555946
1-cyclohexyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]methanesulfonamide
CID 77046918
5-ethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide
CID 71974673
4-chloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-sulfonamide
CID 106314716
5-ethyl-N-pyrimidin-2-ylthiophene-2-sulfonamide
CID 75517993
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-(oxolan-2-yl)methanesulfonamide
CID 77046674
5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 79095459
N-(4-acetyl-1,3-thiazol-2-yl)-5-ethylthiophene-2-carboxamide
CID 60716873
5-ethyl-N-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethyl]thiophene-2-sulfonamide
CID 110397970

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide (CID 77047038) is 5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide is CCc1ccc(S(=O)(=O)Nc2nc(C(C)=NO)cs2)s1.
What is the InChIKey of 5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide?
The InChIKey is ICIZEBAZJKPBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S3/c1-3-8-4-5-10(19-8)20(16,17)14-11-12-9(6-18-11)7(2)13-15/h4-6,15H,3H2,1-2H3,(H,12,14).
What are the key properties of 5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide?
5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide has a molecular weight of 331.44 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 77047038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).