3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one

C28H25N3O5S2 — CID 4734708

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4734708) has the molecular formula C28H25N3O5S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4734708
• Molecular Formula: C28H25N3O5S2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.12
• IUPAC Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
• SMILES: C=CCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1
• InChI: InChI=1S/C28H25N3O5S2/c1-5-12-36-18-9-7-8-17(13-18)23-22(24(32)26-15(3)29-16(4)37-26)25(33)27(34)31(23)28-30-20-11-10-19(35-6-2)14-21(20)38-28/h5,7-11,13-14,23,33H,1,6,12H2,2-4H3
• InChIKey: MAPWNNQOQSISOR-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one (CID 4734708) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one is C=CCOc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc3ccc(OCC)cc3s2)c1.

What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is MAPWNNQOQSISOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5S2/c1-5-12-36-18-9-7-8-17(13-18)23-22(24(32)26-15(3)29-16(4)37-26)25(33)27(34)31(23)28-30-20-11-10-19(35-6-2)14-21(20)38-28/h5,7-11,13-14,23,33H,1,6,12H2,2-4H3.

What are the key properties of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one?

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 547.66 g/mol, XLogP of 6.12, 9 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)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4734708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).