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

C25H20ClN3O3S2 — CID 4734919

IUPAC2-(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
SMILESCc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4sc(C)nc4C)C3c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C25H20ClN3O3S2/c1-11-9-12(2)19-17(10-11)34-25(28-19)29-20(15-5-7-16(26)8-6-15)18(22(31)24(29)32)21(30)23-13(3)27-14(4)33-23/h5-10,20,31H,1-4H3
InChIKeyWJIFTHGTDGXOHX-UHFFFAOYSA-N
MW510.04 g/mol
LogP6.42
Rot. Bonds4

About 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

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 (PubChem CID 4734919) has the molecular formula C25H20ClN3O3S2 and a molecular weight of 510.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID4734919
Molecular FormulaC25H20ClN3O3S2
Molecular Weight510.04 g/mol
Exact Mass509.06
IUPAC Name2-(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
SMILESCc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4sc(C)nc4C)C3c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C25H20ClN3O3S2/c1-11-9-12(2)19-17(10-11)34-25(28-19)29-20(15-5-7-16(26)8-6-15)18(22(31)24(29)32)21(30)23-13(3)27-14(4)33-23/h5-10,20,31H,1-4H3
InChIKeyWJIFTHGTDGXOHX-UHFFFAOYSA-N
XLogP6.42
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.04
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 4734784
methyl 2-[2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4733434
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
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
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
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one
CID 4734782
(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
(4E,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98378729
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 3811046
2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
CID 4733931
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108698268

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4sc(C)nc4C)C3c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 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?
The InChIKey is WJIFTHGTDGXOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3S2/c1-11-9-12(2)19-17(10-11)34-25(28-19)29-20(15-5-7-16(26)8-6-15)18(22(31)24(29)32)21(30)23-13(3)27-14(4)33-23/h5-10,20,31H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 510.04 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4734919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).