N-[4-acetyl-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methanesulfonamide

C12H12N2O3S3 — CID 10336633

IUPACN-[4-acetyl-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methanesulfonamide
SMILESCC(=O)c1ccc(NS(C)(=O)=O)c(Sc2nccs2)c1
InChIInChI=1S/C12H12N2O3S3/c1-8(15)9-3-4-10(14-20(2,16)17)11(7-9)19-12-13-5-6-18-12/h3-7,14H,1-2H3
InChIKeyYHDXOFQKLKAFJG-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.87
Rot. Bonds5

About N-[4-acetyl-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methanesulfonamide

N-[4-acetyl-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methanesulfonamide (PubChem CID 10336633) has the molecular formula C12H12N2O3S3 and a molecular weight of 328.44 g/mol. Its IUPAC name is N-[4-acetyl-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-acetyl-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methanesulfonamide
PubChem CID10336633
Molecular FormulaC12H12N2O3S3
Molecular Weight328.44 g/mol
Exact Mass328.00
IUPAC NameN-[4-acetyl-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methanesulfonamide
SMILESCC(=O)c1ccc(NS(C)(=O)=O)c(Sc2nccs2)c1
InChIInChI=1S/C12H12N2O3S3/c1-8(15)9-3-4-10(14-20(2,16)17)11(7-9)19-12-13-5-6-18-12/h3-7,14H,1-2H3
InChIKeyYHDXOFQKLKAFJG-UHFFFAOYSA-N
XLogP2.87
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-acetyl-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-acetyl-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methanesulfonamide (CID 10336633) is N-[4-acetyl-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-acetyl-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-acetyl-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methanesulfonamide is CC(=O)c1ccc(NS(C)(=O)=O)c(Sc2nccs2)c1.
What is the InChIKey of N-[4-acetyl-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methanesulfonamide?
The InChIKey is YHDXOFQKLKAFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S3/c1-8(15)9-3-4-10(14-20(2,16)17)11(7-9)19-12-13-5-6-18-12/h3-7,14H,1-2H3.
What are the key properties of N-[4-acetyl-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methanesulfonamide?
N-[4-acetyl-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methanesulfonamide has a molecular weight of 328.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetyl-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methanesulfonamide is sourced from PubChem (CID 10336633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).