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

C30H25IN2O5S — CID 6086306

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

ethyl (2Z)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6086306) has the molecular formula C30H25IN2O5S and a molecular weight of 652.51 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6086306
• Molecular Formula: C30H25IN2O5S
• Molecular Weight: 652.51 g/mol
• Exact Mass: 652.05
• IUPAC Name: ethyl (2Z)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(I)c3)c(=O)n2C1c1cccc(OC)c1
• InChI: InChI=1S/C30H25IN2O5S/c1-4-38-29(35)25-26(19-9-6-5-7-10-19)32-30-33(27(25)20-11-8-12-21(17-20)36-2)28(34)24(39-30)16-18-13-14-23(37-3)22(31)15-18/h5-17,27H,4H2,1-3H3/b24-16-
• InChIKey: KCHDGTBUUVIMIM-JLPGSUDCSA-N
• XLogP: 4.56
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.51
LogP ≤ 5	4.56
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 (2Z)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6086306) is ethyl (2Z)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(I)c3)c(=O)n2C1c1cccc(OC)c1.

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

The InChIKey is KCHDGTBUUVIMIM-JLPGSUDCSA-N. The full InChI is InChI=1S/C30H25IN2O5S/c1-4-38-29(35)25-26(19-9-6-5-7-10-19)32-30-33(27(25)20-11-8-12-21(17-20)36-2)28(34)24(39-30)16-18-13-14-23(37-3)22(31)15-18/h5-17,27H,4H2,1-3H3/b24-16-.

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

ethyl (2Z)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 652.51 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6086306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).