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

C22H17N3O3S3 — CID 4734892

IUPAC3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4sc(C)nc4C)C3c3cccs3)sc2c1
InChIInChI=1S/C22H17N3O3S3/c1-10-6-7-13-15(9-10)31-22(24-13)25-17(14-5-4-8-29-14)16(19(27)21(25)28)18(26)20-11(2)23-12(3)30-20/h4-9,17,27H,1-3H3
InChIKeyJYQMNQLNLPBREL-UHFFFAOYSA-N
MW467.60 g/mol
LogP5.52
Rot. Bonds4

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 4734892) has the molecular formula C22H17N3O3S3 and a molecular weight of 467.60 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID4734892
Molecular FormulaC22H17N3O3S3
Molecular Weight467.60 g/mol
Exact Mass467.04
IUPAC Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4sc(C)nc4C)C3c3cccs3)sc2c1
InChIInChI=1S/C22H17N3O3S3/c1-10-6-7-13-15(9-10)31-22(24-13)25-17(14-5-4-8-29-14)16(19(27)21(25)28)18(26)20-11(2)23-12(3)30-20/h4-9,17,27H,1-3H3
InChIKeyJYQMNQLNLPBREL-UHFFFAOYSA-N
XLogP5.52
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.60
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 108722811
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(4-methylphenyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108623061
(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 1033639
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734902
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 4734900
1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587403
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 4734829
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734847
2-(4-fluorophenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3390076
1-(6-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4734760
4-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide
CID 108671791
1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4734809

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 4734892) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one is Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4sc(C)nc4C)C3c3cccs3)sc2c1.
What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is JYQMNQLNLPBREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S3/c1-10-6-7-13-15(9-10)31-22(24-13)25-17(14-5-4-8-29-14)16(19(27)21(25)28)18(26)20-11(2)23-12(3)30-20/h4-9,17,27H,1-3H3.
What are the key properties of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one?
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 467.60 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 4734892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).