ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C38H35IN2O6S — CID 21207945

About ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207945) has the molecular formula C38H35IN2O6S and a molecular weight of 774.68 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207945
• Molecular Formula: C38H35IN2O6S
• Molecular Weight: 774.68 g/mol
• Exact Mass: 774.13
• IUPAC Name: ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)n2c(s/c(=C\c3cc(I)c(OCc4ccccc4)c(OC)c3)c2=O)=N1
• InChI: InChI=1S/C38H35IN2O6S/c1-5-12-28-33(37(43)46-6-2)34(32-26-16-11-10-15-25(26)17-18-29(32)44-3)41-36(42)31(48-38(41)40-28)21-24-19-27(39)35(30(20-24)45-4)47-22-23-13-8-7-9-14-23/h7-11,13-21,34H,5-6,12,22H2,1-4H3/b31-21-
• InChIKey: QHIGIRLTQWPQQE-YQYKVWLJSA-N
• XLogP: 6.93
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.68
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207945) is ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)n2c(s/c(=C\c3cc(I)c(OCc4ccccc4)c(OC)c3)c2=O)=N1.

What is the InChIKey of ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QHIGIRLTQWPQQE-YQYKVWLJSA-N. The full InChI is InChI=1S/C38H35IN2O6S/c1-5-12-28-33(37(43)46-6-2)34(32-26-16-11-10-15-25(26)17-18-29(32)44-3)41-36(42)31(48-38(41)40-28)21-24-19-27(39)35(30(20-24)45-4)47-22-23-13-8-7-9-14-23/h7-11,13-21,34H,5-6,12,22H2,1-4H3/b31-21-.

What are the key properties of ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 774.68 g/mol, XLogP of 6.93, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).