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

C29H22I2N2O4S — CID 21207401

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

ethyl (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207401) has the molecular formula C29H22I2N2O4S and a molecular weight of 748.38 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207401
• Molecular Formula: C29H22I2N2O4S
• Molecular Weight: 748.38 g/mol
• Exact Mass: 747.94
• IUPAC Name: ethyl (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OC)c(I)c3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C29H22I2N2O4S/c1-3-37-28(35)23-24(18-10-6-4-7-11-18)32-29-33(25(23)19-12-8-5-9-13-19)27(34)22(38-29)16-17-14-20(30)26(36-2)21(31)15-17/h4-16,25H,3H2,1-2H3/b22-16-
• InChIKey: KMPSFVGXNSETKT-JWGURIENSA-N
• XLogP: 5.15
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.38
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207401) is ethyl (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OC)c(I)c3)c(=O)n2C1c1ccccc1.

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

The InChIKey is KMPSFVGXNSETKT-JWGURIENSA-N. The full InChI is InChI=1S/C29H22I2N2O4S/c1-3-37-28(35)23-24(18-10-6-4-7-11-18)32-29-33(25(23)19-12-8-5-9-13-19)27(34)22(38-29)16-17-14-20(30)26(36-2)21(31)15-17/h4-16,25H,3H2,1-2H3/b22-16-.

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

ethyl (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 748.38 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).