ethyl 2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C44H40N4O4S — CID 5207498

About ethyl 2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5207498) has the molecular formula C44H40N4O4S and a molecular weight of 720.90 g/mol. Its IUPAC name is ethyl 2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5207498
• Molecular Formula: C44H40N4O4S
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.28
• IUPAC Name: ethyl 2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3c(C)n(Cc4ccccc4C#N)c4ccccc34)c(=O)n2C1c1cc(C(C)C)c(OC)cc1C
• InChI: InChI=1S/C44H40N4O4S/c1-7-52-43(50)39-40(29-15-9-8-10-16-29)46-44-48(41(39)34-22-33(26(2)3)37(51-6)21-27(34)4)42(49)38(53-44)23-35-28(5)47(36-20-14-13-19-32(35)36)25-31-18-12-11-17-30(31)24-45/h8-23,26,41H,7,25H2,1-6H3
• InChIKey: UUKYSSAAXFBLGU-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 98.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.90
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5207498) is ethyl 2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3c(C)n(Cc4ccccc4C#N)c4ccccc34)c(=O)n2C1c1cc(C(C)C)c(OC)cc1C.

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

The InChIKey is UUKYSSAAXFBLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N4O4S/c1-7-52-43(50)39-40(29-15-9-8-10-16-29)46-44-48(41(39)34-22-33(26(2)3)37(51-6)21-27(34)4)42(49)38(53-44)23-35-28(5)47(36-20-14-13-19-32(35)36)25-31-18-12-11-17-30(31)24-45/h8-23,26,41H,7,25H2,1-6H3.

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

ethyl 2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 720.90 g/mol, XLogP of 7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5207498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).