ethyl (2Z)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H27IN2O6S — CID 6248144

About ethyl (2Z)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6248144) has the molecular formula C28H27IN2O6S and a molecular weight of 646.50 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6248144
• Molecular Formula: C28H27IN2O6S
• Molecular Weight: 646.50 g/mol
• Exact Mass: 646.06
• IUPAC Name: ethyl (2Z)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC
• InChI: InChI=1S/C28H27IN2O6S/c1-6-12-37-25-20(29)13-17(14-21(25)35-5)15-22-26(32)31-24(18-8-10-19(34-4)11-9-18)23(27(33)36-7-2)16(3)30-28(31)38-22/h6,8-11,13-15,24H,1,7,12H2,2-5H3/b22-15-
• InChIKey: JXEBNZCYFCQFPT-JCMHNJIXSA-N
• XLogP: 3.98
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.50
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6248144) is ethyl (2Z)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC.

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

The InChIKey is JXEBNZCYFCQFPT-JCMHNJIXSA-N. The full InChI is InChI=1S/C28H27IN2O6S/c1-6-12-37-25-20(29)13-17(14-21(25)35-5)15-22-26(32)31-24(18-8-10-19(34-4)11-9-18)23(27(33)36-7-2)16(3)30-28(31)38-22/h6,8-11,13-15,24H,1,7,12H2,2-5H3/b22-15-.

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

ethyl (2Z)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 646.50 g/mol, XLogP of 3.98, 9 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-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6248144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).