ethyl (2Z,5R)-2-[(1-methylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H27N3O3S2 — CID 124649754

About ethyl (2Z,5R)-2-[(1-methylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(1-methylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124649754) has the molecular formula C32H27N3O3S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(1-methylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(1-methylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124649754
• Molecular Formula: C32H27N3O3S2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.15
• IUPAC Name: ethyl (2Z,5R)-2-[(1-methylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C32H27N3O3S2/c1-4-38-31(37)27-28(20-10-6-5-7-11-20)33-32-35(29(27)21-14-16-23(39-3)17-15-21)30(36)26(40-32)18-22-19-34(2)25-13-9-8-12-24(22)25/h5-19,29H,4H2,1-3H3/b26-18-/t29-/m1/s1
• InChIKey: WDRISLRCUANDKK-GBIJUZDQSA-N
• XLogP: 5.15
• TPSA: 65.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(1-methylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(1-methylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124649754) is ethyl (2Z,5R)-2-[(1-methylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[(1-methylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(1-methylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(SC)cc1.

What is the InChIKey of ethyl (2Z,5R)-2-[(1-methylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WDRISLRCUANDKK-GBIJUZDQSA-N. The full InChI is InChI=1S/C32H27N3O3S2/c1-4-38-31(37)27-28(20-10-6-5-7-11-20)33-32-35(29(27)21-14-16-23(39-3)17-15-21)30(36)26(40-32)18-22-19-34(2)25-13-9-8-12-24(22)25/h5-19,29H,4H2,1-3H3/b26-18-/t29-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[(1-methylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[(1-methylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 565.72 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(1-methylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124649754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).