(2E)-6-acetyl-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C35H29IN2O5S — CID 5290234

About (2E)-6-acetyl-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(2E)-6-acetyl-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 5290234) has the molecular formula C35H29IN2O5S and a molecular weight of 716.60 g/mol. Its IUPAC name is (2E)-6-acetyl-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: (2E)-6-acetyl-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 5290234
• Molecular Formula: C35H29IN2O5S
• Molecular Weight: 716.60 g/mol
• Exact Mass: 716.08
• IUPAC Name: (2E)-6-acetyl-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C/c4cc(I)c(OCc5cccc6ccccc56)c(OC)c4)c(=O)n32)cc1
• InChI: InChI=1S/C35H29IN2O5S/c1-20-31(21(2)39)32(24-12-14-26(41-3)15-13-24)38-34(40)30(44-35(38)37-20)18-22-16-28(36)33(29(17-22)42-4)43-19-25-10-7-9-23-8-5-6-11-27(23)25/h5-18,32H,19H2,1-4H3/b30-18+
• InChIKey: NZZXUJCBKAZYBS-UXHLAJHPSA-N
• XLogP: 6.18
• 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	6.18
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 (2E)-6-acetyl-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The IUPAC name of (2E)-6-acetyl-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 5290234) is (2E)-6-acetyl-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

What is the SMILES notation for (2E)-6-acetyl-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The canonical SMILES for (2E)-6-acetyl-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C/c4cc(I)c(OCc5cccc6ccccc56)c(OC)c4)c(=O)n32)cc1.

What is the InChIKey of (2E)-6-acetyl-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The InChIKey is NZZXUJCBKAZYBS-UXHLAJHPSA-N. The full InChI is InChI=1S/C35H29IN2O5S/c1-20-31(21(2)39)32(24-12-14-26(41-3)15-13-24)38-34(40)30(44-35(38)37-20)18-22-16-28(36)33(29(17-22)42-4)43-19-25-10-7-9-23-8-5-6-11-27(23)25/h5-18,32H,19H2,1-4H3/b30-18+.

What are the key properties of (2E)-6-acetyl-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

(2E)-6-acetyl-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 716.60 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-6-acetyl-2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 5290234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).