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

C27H25N3O5S2 — CID 4734847

IUPAC3-(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
SMILESCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC
InChIInChI=1S/C27H25N3O5S2/c1-6-35-18-10-8-16(12-19(18)34-5)22-21(23(31)25-14(3)28-15(4)36-25)24(32)26(33)30(22)27-29-17-9-7-13(2)11-20(17)37-27/h7-12,22,32H,6H2,1-5H3
InChIKeyRNDIWPOYQFNIKL-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.87
Rot. Bonds7

About 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

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 (PubChem CID 4734847) has the molecular formula C27H25N3O5S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID4734847
Molecular FormulaC27H25N3O5S2
Molecular Weight535.65 g/mol
Exact Mass535.12
IUPAC Name3-(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
SMILESCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC
InChIInChI=1S/C27H25N3O5S2/c1-6-35-18-10-8-16(12-19(18)34-5)22-21(23(31)25-14(3)28-15(4)36-25)24(32)26(33)30(22)27-29-17-9-7-13(2)11-20(17)37-27/h7-12,22,32H,6H2,1-5H3
InChIKeyRNDIWPOYQFNIKL-UHFFFAOYSA-N
XLogP5.87
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
2-(4-butoxy-3-ethoxyphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4734800
1-(2,5-dimethylphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108704089
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
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)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734606
1-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108704263
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 4734550
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
prop-2-enyl 2-[2-(3,4-diethoxyphenyl)-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 4733641

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC.
What is the InChIKey of 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?
The InChIKey is RNDIWPOYQFNIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S2/c1-6-35-18-10-8-16(12-19(18)34-5)22-21(23(31)25-14(3)28-15(4)36-25)24(32)26(33)30(22)27-29-17-9-7-13(2)11-20(17)37-27/h7-12,22,32H,6H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 535.65 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4734847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).