1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one

C21H18ClN3O3S — CID 108725115

IUPAC1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCc1cc2sc(N3C(=O)C(O)=C(C(=O)C(C)C)C3c3cccnc3)nc2cc1Cl
InChIInChI=1S/C21H18ClN3O3S/c1-10(2)18(26)16-17(12-5-4-6-23-9-12)25(20(28)19(16)27)21-24-14-8-13(22)11(3)7-15(14)29-21/h4-10,17,27H,1-3H3
InChIKeyISZOFRITOFXIQM-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.78
Rot. Bonds4

About 1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one

1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 108725115) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is 1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
PubChem CID108725115
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC Name1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCc1cc2sc(N3C(=O)C(O)=C(C(=O)C(C)C)C3c3cccnc3)nc2cc1Cl
InChIInChI=1S/C21H18ClN3O3S/c1-10(2)18(26)16-17(12-5-4-6-23-9-12)25(20(28)19(16)27)21-24-14-8-13(22)11(3)7-15(14)29-21/h4-10,17,27H,1-3H3
InChIKeyISZOFRITOFXIQM-UHFFFAOYSA-N
XLogP4.78
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108725120
1-(4-chloro-2-methylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108591898
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-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108725094
1-(3-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629930
1-(2,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629585
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108725140
4-hydroxy-3-(2-methylpropanoyl)-1-(4-propan-2-ylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108591029
4-hydroxy-1-(2-hydroxyphenyl)-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629325
1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108724768
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108725069
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108725100

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
The IUPAC name of 1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one (CID 108725115) is 1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one is Cc1cc2sc(N3C(=O)C(O)=C(C(=O)C(C)C)C3c3cccnc3)nc2cc1Cl.
What is the InChIKey of 1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
The InChIKey is ISZOFRITOFXIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c1-10(2)18(26)16-17(12-5-4-6-23-9-12)25(20(28)19(16)27)21-24-14-8-13(22)11(3)7-15(14)29-21/h4-10,17,27H,1-3H3.
What are the key properties of 1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 427.91 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108725115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).