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

C25H21N3O4S2 — CID 4734952

IUPAC1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4sc(C)nc4C)C3c3cccc(O)c3)sc2c1
InChIInChI=1S/C25H21N3O4S2/c1-11-8-12(2)19-17(9-11)34-25(27-19)28-20(15-6-5-7-16(29)10-15)18(22(31)24(28)32)21(30)23-13(3)26-14(4)33-23/h5-10,20,29,31H,1-4H3
InChIKeyCJVMVKXPIAXIPK-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.47
Rot. Bonds4

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one (PubChem CID 4734952) has the molecular formula C25H21N3O4S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
PubChem CID4734952
Molecular FormulaC25H21N3O4S2
Molecular Weight491.59 g/mol
Exact Mass491.10
IUPAC Name1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4sc(C)nc4C)C3c3cccc(O)c3)sc2c1
InChIInChI=1S/C25H21N3O4S2/c1-11-8-12(2)19-17(9-11)34-25(27-19)28-20(15-6-5-7-16(29)10-15)18(22(31)24(28)32)21(30)23-13(3)26-14(4)33-23/h5-10,20,29,31H,1-4H3
InChIKeyCJVMVKXPIAXIPK-UHFFFAOYSA-N
XLogP5.47
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-(4-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4734919
ethyl 2-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733551
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 4610182
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 3811046
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 4864696
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3519093
1-(3,5-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638234
(2S)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 1033654
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189736
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
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3523003
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

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one (CID 4734952) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one is Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4sc(C)nc4C)C3c3cccc(O)c3)sc2c1.
What is the InChIKey of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one?
The InChIKey is CJVMVKXPIAXIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S2/c1-11-8-12(2)19-17(9-11)34-25(27-19)28-20(15-6-5-7-16(29)10-15)18(22(31)24(28)32)21(30)23-13(3)26-14(4)33-23/h5-10,20,29,31H,1-4H3.
What are the key properties of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one?
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one has a molecular weight of 491.59 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4734952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).