4-hydroxy-3-(5-methyl-2,3-dihydrofuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one

C22H18N2O6S3 — CID 145494756

IUPAC4-hydroxy-3-(5-methyl-2,3-dihydrofuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one
SMILESCC1=CCC(C(=O)C2=C(O)C(=O)N(c3nc4ccc(S(C)(=O)=O)cc4s3)C2c2ccsc2)O1
InChIInChI=1S/C22H18N2O6S3/c1-11-3-6-15(30-11)19(25)17-18(12-7-8-31-10-12)24(21(27)20(17)26)22-23-14-5-4-13(33(2,28)29)9-16(14)32-22/h3-5,7-10,15,18,26H,6H2,1-2H3
InChIKeyDMLNBRPOQQBLHZ-UHFFFAOYSA-N
MW502.60 g/mol
LogP3.92
Rot. Bonds5

About 4-hydroxy-3-(5-methyl-2,3-dihydrofuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one

4-hydroxy-3-(5-methyl-2,3-dihydrofuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one (PubChem CID 145494756) has the molecular formula C22H18N2O6S3 and a molecular weight of 502.60 g/mol. Its IUPAC name is 4-hydroxy-3-(5-methyl-2,3-dihydrofuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(5-methyl-2,3-dihydrofuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one
PubChem CID145494756
Molecular FormulaC22H18N2O6S3
Molecular Weight502.60 g/mol
Exact Mass502.03
IUPAC Name4-hydroxy-3-(5-methyl-2,3-dihydrofuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one
SMILESCC1=CCC(C(=O)C2=C(O)C(=O)N(c3nc4ccc(S(C)(=O)=O)cc4s3)C2c2ccsc2)O1
InChIInChI=1S/C22H18N2O6S3/c1-11-3-6-15(30-11)19(25)17-18(12-7-8-31-10-12)24(21(27)20(17)26)22-23-14-5-4-13(33(2,28)29)9-16(14)32-22/h3-5,7-10,15,18,26H,6H2,1-2H3
InChIKeyDMLNBRPOQQBLHZ-UHFFFAOYSA-N
XLogP3.92
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-hydroxy-3-(5-methyl-2,3-dihydrofuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(5-methyl-2,3-dihydrofuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(5-methyl-2,3-dihydrofuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one (CID 145494756) is 4-hydroxy-3-(5-methyl-2,3-dihydrofuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(5-methyl-2,3-dihydrofuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(5-methyl-2,3-dihydrofuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one is CC1=CCC(C(=O)C2=C(O)C(=O)N(c3nc4ccc(S(C)(=O)=O)cc4s3)C2c2ccsc2)O1.
What is the InChIKey of 4-hydroxy-3-(5-methyl-2,3-dihydrofuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one?
The InChIKey is DMLNBRPOQQBLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6S3/c1-11-3-6-15(30-11)19(25)17-18(12-7-8-31-10-12)24(21(27)20(17)26)22-23-14-5-4-13(33(2,28)29)9-16(14)32-22/h3-5,7-10,15,18,26H,6H2,1-2H3.
What are the key properties of 4-hydroxy-3-(5-methyl-2,3-dihydrofuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one?
4-hydroxy-3-(5-methyl-2,3-dihydrofuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one has a molecular weight of 502.60 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(5-methyl-2,3-dihydrofuran-2-carbonyl)-1-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-thiophen-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 145494756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).