1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone

C16H14N2O3S2 — CID 58217503

IUPAC1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)Cc3nccs3)c2)cc1
InChIInChI=1S/C16H14N2O3S2/c1-12-2-4-14(5-3-12)23(20,21)18-8-6-13(11-18)15(19)10-16-17-7-9-22-16/h2-9,11H,10H2,1H3
InChIKeyYSUDGHHEKBHKDT-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.92
Rot. Bonds5

About 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone

1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone (PubChem CID 58217503) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
PubChem CID58217503
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)Cc3nccs3)c2)cc1
InChIInChI=1S/C16H14N2O3S2/c1-12-2-4-14(5-3-12)23(20,21)18-8-6-13(11-18)15(19)10-16-17-7-9-22-16/h2-9,11H,10H2,1H3
InChIKeyYSUDGHHEKBHKDT-UHFFFAOYSA-N
XLogP2.92
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone (CID 58217503) is 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone is Cc1ccc(S(=O)(=O)n2ccc(C(=O)Cc3nccs3)c2)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone?
The InChIKey is YSUDGHHEKBHKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-12-2-4-14(5-3-12)23(20,21)18-8-6-13(11-18)15(19)10-16-17-7-9-22-16/h2-9,11H,10H2,1H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone?
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone has a molecular weight of 346.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 58217503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).