ethyl (2E,5S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H28N4O5S — CID 124535618

About ethyl (2E,5S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124535618) has the molecular formula C32H28N4O5S and a molecular weight of 580.67 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124535618
• Molecular Formula: C32H28N4O5S
• Molecular Weight: 580.67 g/mol
• Exact Mass: 580.18
• IUPAC Name: ethyl (2E,5S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C32H28N4O5S/c1-5-41-30(38)26-27(20-10-7-6-8-11-20)33-31-36(28(26)21-12-9-13-22(18-21)40-4)29(37)25(42-31)17-19-14-15-23-24(16-19)35(3)32(39)34(23)2/h6-18,28H,5H2,1-4H3/b25-17+/t28-/m0/s1
• InChIKey: BLBCBOJKDGGWIH-DBLMTGOPSA-N
• XLogP: 3.13
• TPSA: 96.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.67
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124535618) is ethyl (2E,5S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1cccc(OC)c1.

What is the InChIKey of ethyl (2E,5S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BLBCBOJKDGGWIH-DBLMTGOPSA-N. The full InChI is InChI=1S/C32H28N4O5S/c1-5-41-30(38)26-27(20-10-7-6-8-11-20)33-31-36(28(26)21-12-9-13-22(18-21)40-4)29(37)25(42-31)17-19-14-15-23-24(16-19)35(3)32(39)34(23)2/h6-18,28H,5H2,1-4H3/b25-17+/t28-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 580.67 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124535618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).