2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[5-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2H-pyrrol-5-one

C27H22N2O6S2 — CID 163703118

IUPAC2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[5-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2H-pyrrol-5-one
SMILESCCc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C27H22N2O6S2/c1-3-17-8-10-18(11-9-17)23-22(24(30)20-5-4-14-35-20)25(31)26(32)29(23)27-28-15-21(36-27)37(33,34)19-12-6-16(2)7-13-19/h4-15,23,31H,3H2,1-2H3
InChIKeyKCTFHTSJSNIHRA-UHFFFAOYSA-N
MW534.62 g/mol
LogP5.22
Rot. Bonds7

About 2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[5-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2H-pyrrol-5-one

2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[5-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2H-pyrrol-5-one (PubChem CID 163703118) has the molecular formula C27H22N2O6S2 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[5-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[5-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2H-pyrrol-5-one
PubChem CID163703118
Molecular FormulaC27H22N2O6S2
Molecular Weight534.62 g/mol
Exact Mass534.09
IUPAC Name2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[5-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2H-pyrrol-5-one
SMILESCCc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C27H22N2O6S2/c1-3-17-8-10-18(11-9-17)23-22(24(30)20-5-4-14-35-20)25(31)26(32)29(23)27-28-15-21(36-27)37(33,34)19-12-6-16(2)7-13-19/h4-15,23,31H,3H2,1-2H3
InChIKeyKCTFHTSJSNIHRA-UHFFFAOYSA-N
XLogP5.22
TPSA117.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[5-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2H-pyrrol-5-one?
The IUPAC name of 2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[5-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2H-pyrrol-5-one (CID 163703118) is 2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[5-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[5-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[5-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2H-pyrrol-5-one is CCc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc(C)cc3)s2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[5-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2H-pyrrol-5-one?
The InChIKey is KCTFHTSJSNIHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6S2/c1-3-17-8-10-18(11-9-17)23-22(24(30)20-5-4-14-35-20)25(31)26(32)29(23)27-28-15-21(36-27)37(33,34)19-12-6-16(2)7-13-19/h4-15,23,31H,3H2,1-2H3.
What are the key properties of 2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[5-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2H-pyrrol-5-one?
2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[5-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2H-pyrrol-5-one has a molecular weight of 534.62 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[5-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 163703118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).