ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C40H30N2O6S — CID 3560025

About ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3560025) has the molecular formula C40H30N2O6S and a molecular weight of 666.76 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3560025
• Molecular Formula: C40H30N2O6S
• Molecular Weight: 666.76 g/mol
• Exact Mass: 666.18
• IUPAC Name: ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccccc3OCc3cccc4ccccc34)c(=O)n2C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C40H30N2O6S/c1-2-45-39(44)35-36(26-12-4-3-5-13-26)41-40-42(37(35)28-19-20-32-33(21-28)48-24-47-32)38(43)34(49-40)22-27-14-7-9-18-31(27)46-23-29-16-10-15-25-11-6-8-17-30(25)29/h3-22,37H,2,23-24H2,1H3
• InChIKey: QPKZNCCRDMIZTR-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.76
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3560025) is ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccccc3OCc3cccc4ccccc34)c(=O)n2C1c1ccc2c(c1)OCO2.

What is the InChIKey of ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QPKZNCCRDMIZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2O6S/c1-2-45-39(44)35-36(26-12-4-3-5-13-26)41-40-42(37(35)28-19-20-32-33(21-28)48-24-47-32)38(43)34(49-40)22-27-14-7-9-18-31(27)46-23-29-16-10-15-25-11-6-8-17-30(25)29/h3-22,37H,2,23-24H2,1H3.

What are the key properties of ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 666.76 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3560025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).