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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Related Compounds

1-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 146501073
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one
CID 14510074
[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-thiophen-3-ylmethanone
CID 74888827
1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrole-3-carboxamide
CID 146501054
1-(4-methylphenyl)sulfonyl-N-[(2-methylpyrimidin-5-yl)methyl]pyrrole-3-carboxamide
CID 146501012
1-(4-methylphenyl)sulfonyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrole-3-carboxamide
CID 146501048
tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl]carbamate
CID 90358865
3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole
CID 139226054
1-phenyl-2-(1,3-thiazol-2-yl)ethanone;hydrobromide
CID 173018716
3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
CID 119221019
1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one
CID 71680984
1-(4-methyl-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone
CID 79823558

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).