ethyl (5S)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C39H30N4O3S2 — CID 129442168

About ethyl (5S)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442168) has the molecular formula C39H30N4O3S2 and a molecular weight of 666.83 g/mol. Its IUPAC name is ethyl (5S)-2-[[1-[(2-cyanophenyl)methyl]indol-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 (5S)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442168
• Molecular Formula: C39H30N4O3S2
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.18
• IUPAC Name: ethyl (5S)-2-[[1-[(2-cyanophenyl)methyl]indol-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=c2sc(=Cc3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C39H30N4O3S2/c1-3-46-38(45)34-35(25-11-5-4-6-12-25)41-39-43(36(34)26-17-19-30(47-2)20-18-26)37(44)33(48-39)21-29-24-42(32-16-10-9-15-31(29)32)23-28-14-8-7-13-27(28)22-40/h4-21,24,36H,3,23H2,1-2H3/t36-/m0/s1
• InChIKey: FGXHOSIEWBJTTK-BHVANESWSA-N
• XLogP: 6.53
• TPSA: 89.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-[[1-[(2-cyanophenyl)methyl]indol-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 (5S)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442168) is ethyl (5S)-2-[[1-[(2-cyanophenyl)methyl]indol-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 (5S)-2-[[1-[(2-cyanophenyl)methyl]indol-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 (5S)-2-[[1-[(2-cyanophenyl)methyl]indol-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=c2sc(=Cc3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(SC)cc1.

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

The InChIKey is FGXHOSIEWBJTTK-BHVANESWSA-N. The full InChI is InChI=1S/C39H30N4O3S2/c1-3-46-38(45)34-35(25-11-5-4-6-12-25)41-39-43(36(34)26-17-19-30(47-2)20-18-26)37(44)33(48-39)21-29-24-42(32-16-10-9-15-31(29)32)23-28-14-8-7-13-27(28)22-40/h4-21,24,36H,3,23H2,1-2H3/t36-/m0/s1.

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

ethyl (5S)-2-[[1-[(2-cyanophenyl)methyl]indol-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 666.83 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[[1-[(2-cyanophenyl)methyl]indol-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 129442168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).