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

C29H29N3O6S2 — CID 4734632

IUPAC3-(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
SMILESCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC
InChIInChI=1S/C29H29N3O6S2/c1-6-12-38-20-11-8-17(13-21(20)37-7-2)24-23(25(33)27-15(3)30-16(4)39-27)26(34)28(35)32(24)29-31-19-10-9-18(36-5)14-22(19)40-29/h8-11,13-14,24,34H,6-7,12H2,1-5H3
InChIKeyUDFGDEFHWJWCJP-UHFFFAOYSA-N
MW579.70 g/mol
LogP6.35
Rot. Bonds10

About 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

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 (PubChem CID 4734632) has the molecular formula C29H29N3O6S2 and a molecular weight of 579.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID4734632
Molecular FormulaC29H29N3O6S2
Molecular Weight579.70 g/mol
Exact Mass579.15
IUPAC Name3-(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
SMILESCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC
InChIInChI=1S/C29H29N3O6S2/c1-6-12-38-20-11-8-17(13-21(20)37-7-2)24-23(25(33)27-15(3)30-16(4)39-27)26(34)28(35)32(24)29-31-19-10-9-18(36-5)14-22(19)40-29/h8-11,13-14,24,34H,6-7,12H2,1-5H3
InChIKeyUDFGDEFHWJWCJP-UHFFFAOYSA-N
XLogP6.35
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-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)-2-(4-ethylphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4734606
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
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-(2,3-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
2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3427279
(4E)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6291136
prop-2-enyl 2-[2-(4-butoxy-3-ethoxyphenyl)-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 4733645
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC.
What is the InChIKey of 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?
The InChIKey is UDFGDEFHWJWCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S2/c1-6-12-38-20-11-8-17(13-21(20)37-7-2)24-23(25(33)27-15(3)30-16(4)39-27)26(34)28(35)32(24)29-31-19-10-9-18(36-5)14-22(19)40-29/h8-11,13-14,24,34H,6-7,12H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 579.70 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4734632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).