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

C26H23N3O4S2 — CID 4734606

IUPAC3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
SMILESCCc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C26H23N3O4S2/c1-5-15-6-8-16(9-7-15)21-20(22(30)24-13(2)27-14(3)34-24)23(31)25(32)29(21)26-28-18-11-10-17(33-4)12-19(18)35-26/h6-12,21,31H,5H2,1-4H3
InChIKeyZEFHOVVJLAUVKO-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.72
Rot. Bonds6

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 4734606) has the molecular formula C26H23N3O4S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
PubChem CID4734606
Molecular FormulaC26H23N3O4S2
Molecular Weight505.62 g/mol
Exact Mass505.11
IUPAC Name3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
SMILESCCc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C26H23N3O4S2/c1-5-15-6-8-16(9-7-15)21-20(22(30)24-13(2)27-14(3)34-24)23(31)25(32)29(21)26-28-18-11-10-17(33-4)12-19(18)35-26/h6-12,21,31H,5H2,1-4H3
InChIKeyZEFHOVVJLAUVKO-UHFFFAOYSA-N
XLogP5.72
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734611
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
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
2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734655
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734632
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one
CID 4734700
2-(2-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734668
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
2-(2,3-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 4734734
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 4734536
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-butoxy-3-ethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 4734718

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one (CID 4734606) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one is CCc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is ZEFHOVVJLAUVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S2/c1-5-15-6-8-16(9-7-15)21-20(22(30)24-13(2)27-14(3)34-24)23(31)25(32)29(21)26-28-18-11-10-17(33-4)12-19(18)35-26/h6-12,21,31H,5H2,1-4H3.
What are the key properties of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one?
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 505.62 g/mol, XLogP of 5.72, 6 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)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 4734606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).