ethyl 2-[(4-ethoxynaphthalen-1-yl)methylidene]-5-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H34N2O8S — CID 4116512

About ethyl 2-[(4-ethoxynaphthalen-1-yl)methylidene]-5-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[(4-ethoxynaphthalen-1-yl)methylidene]-5-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4116512) has the molecular formula C34H34N2O8S and a molecular weight of 630.72 g/mol. Its IUPAC name is ethyl 2-[(4-ethoxynaphthalen-1-yl)methylidene]-5-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4-ethoxynaphthalen-1-yl)methylidene]-5-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4116512
• Molecular Formula: C34H34N2O8S
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.20
• IUPAC Name: ethyl 2-[(4-ethoxynaphthalen-1-yl)methylidene]-5-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)COc1ccc(C2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OCC)c5ccccc45)c(=O)n32)cc1OC
• InChI: InChI=1S/C34H34N2O8S/c1-6-41-25-15-13-21(23-11-9-10-12-24(23)25)18-28-32(38)36-31(30(33(39)43-8-3)20(4)35-34(36)45-28)22-14-16-26(27(17-22)40-5)44-19-29(37)42-7-2/h9-18,31H,6-8,19H2,1-5H3
• InChIKey: LLOLAYLQSXTBCW-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 114.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-ethoxynaphthalen-1-yl)methylidene]-5-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[(4-ethoxynaphthalen-1-yl)methylidene]-5-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4116512) is ethyl 2-[(4-ethoxynaphthalen-1-yl)methylidene]-5-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[(4-ethoxynaphthalen-1-yl)methylidene]-5-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[(4-ethoxynaphthalen-1-yl)methylidene]-5-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)COc1ccc(C2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OCC)c5ccccc45)c(=O)n32)cc1OC.

What is the InChIKey of ethyl 2-[(4-ethoxynaphthalen-1-yl)methylidene]-5-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LLOLAYLQSXTBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O8S/c1-6-41-25-15-13-21(23-11-9-10-12-24(23)25)18-28-32(38)36-31(30(33(39)43-8-3)20(4)35-34(36)45-28)22-14-16-26(27(17-22)40-5)44-19-29(37)42-7-2/h9-18,31H,6-8,19H2,1-5H3.

What are the key properties of ethyl 2-[(4-ethoxynaphthalen-1-yl)methylidene]-5-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 2-[(4-ethoxynaphthalen-1-yl)methylidene]-5-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 630.72 g/mol, XLogP of 4.30, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-ethoxynaphthalen-1-yl)methylidene]-5-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4116512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).