1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one

C25H26N2O3S — CID 108714911

IUPAC1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
SMILESCc1cccc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2c2nc3cc(C)c(C)cc3s2)c1
InChIInChI=1S/C25H26N2O3S/c1-13(2)9-19(28)21-22(17-8-6-7-14(3)10-17)27(24(30)23(21)29)25-26-18-11-15(4)16(5)12-20(18)31-25/h6-8,10-13,22,29H,9H2,1-5H3
InChIKeyHXCXTJOJQZQFNH-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.74
Rot. Bonds5

About 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one

1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one (PubChem CID 108714911) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
PubChem CID108714911
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
SMILESCc1cccc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2c2nc3cc(C)c(C)cc3s2)c1
InChIInChI=1S/C25H26N2O3S/c1-13(2)9-19(28)21-22(17-8-6-7-14(3)10-17)27(24(30)23(21)29)25-26-18-11-15(4)16(5)12-20(18)31-25/h6-8,10-13,22,29H,9H2,1-5H3
InChIKeyHXCXTJOJQZQFNH-UHFFFAOYSA-N
XLogP5.74
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108709506
1-(6-chloro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108715168
(4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714860
1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108714734
(4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714891
1-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108714651
1-[4-(diethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108669944
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714887
(4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714918
1-(3,4-diethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108713606
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108647560
4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108616567

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one (CID 108714911) is 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one is Cc1cccc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2c2nc3cc(C)c(C)cc3s2)c1.
What is the InChIKey of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one?
The InChIKey is HXCXTJOJQZQFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-13(2)9-19(28)21-22(17-8-6-7-14(3)10-17)27(24(30)23(21)29)25-26-18-11-15(4)16(5)12-20(18)31-25/h6-8,10-13,22,29H,9H2,1-5H3.
What are the key properties of 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one?
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 434.56 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108714911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).