ethyl 2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H33N3O7S — CID 5202974

About ethyl 2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5202974) has the molecular formula C31H33N3O7S and a molecular weight of 591.69 g/mol. Its IUPAC name is ethyl 2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5202974
• Molecular Formula: C31H33N3O7S
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.20
• IUPAC Name: ethyl 2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC#N)c(OCC)c3)c(=O)n2C1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C31H33N3O7S/c1-7-38-25-15-20(9-11-22(25)40-14-13-32)16-26-29(35)34-28(21-10-12-23(41-18(3)4)24(17-21)37-6)27(30(36)39-8-2)19(5)33-31(34)42-26/h9-12,15-18,28H,7-8,14H2,1-6H3
• InChIKey: GZWFVJLLJHEPND-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 121.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5202974) is ethyl 2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC#N)c(OCC)c3)c(=O)n2C1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl 2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GZWFVJLLJHEPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O7S/c1-7-38-25-15-20(9-11-22(25)40-14-13-32)16-26-29(35)34-28(21-10-12-23(41-18(3)4)24(17-21)37-6)27(30(36)39-8-2)19(5)33-31(34)42-26/h9-12,15-18,28H,7-8,14H2,1-6H3.

What are the key properties of ethyl 2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 591.69 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5202974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).