ethyl 2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H29IN2O5S — CID 3795677

About ethyl 2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3795677) has the molecular formula C35H29IN2O5S and a molecular weight of 716.60 g/mol. Its IUPAC name is ethyl 2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3795677
• Molecular Formula: C35H29IN2O5S
• Molecular Weight: 716.60 g/mol
• Exact Mass: 716.08
• IUPAC Name: ethyl 2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(I)c(OCc4cccc5ccccc45)c(OC)c3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C35H29IN2O5S/c1-4-42-34(40)30-21(2)37-35-38(31(30)24-12-6-5-7-13-24)33(39)29(44-35)19-22-17-27(36)32(28(18-22)41-3)43-20-25-15-10-14-23-11-8-9-16-26(23)25/h5-19,31H,4,20H2,1-3H3
• InChIKey: ACXDPGQEHOZUPW-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.60
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3795677) is ethyl 2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(I)c(OCc4cccc5ccccc45)c(OC)c3)c(=O)n2C1c1ccccc1.

What is the InChIKey of ethyl 2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ACXDPGQEHOZUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29IN2O5S/c1-4-42-34(40)30-21(2)37-35-38(31(30)24-12-6-5-7-13-24)33(39)29(44-35)19-22-17-27(36)32(28(18-22)41-3)43-20-25-15-10-14-23-11-8-9-16-26(23)25/h5-19,31H,4,20H2,1-3H3.

What are the key properties of ethyl 2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 716.60 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3795677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).