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

C31H25Cl2IN2O5S — CID 21231500

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

ethyl (2Z)-5-(2-chlorophenyl)-2-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21231500) has the molecular formula C31H25Cl2IN2O5S and a molecular weight of 735.43 g/mol. Its IUPAC name is ethyl (2Z)-5-(2-chlorophenyl)-2-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(2-chlorophenyl)-2-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21231500
• Molecular Formula: C31H25Cl2IN2O5S
• Molecular Weight: 735.43 g/mol
• Exact Mass: 733.99
• IUPAC Name: ethyl (2Z)-5-(2-chlorophenyl)-2-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccc(Cl)cc4)c(OC)c3)c(=O)n2C1c1ccccc1Cl
• InChI: InChI=1S/C31H25Cl2IN2O5S/c1-4-40-30(38)26-17(2)35-31-36(27(26)21-7-5-6-8-22(21)33)29(37)25(42-31)15-19-13-23(34)28(24(14-19)39-3)41-16-18-9-11-20(32)12-10-18/h5-15,27H,4,16H2,1-3H3/b25-15-
• InChIKey: NZLQNDROMJTWBS-MYYYXRDXSA-N
• XLogP: 6.30
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.43
LogP ≤ 5	6.30
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)-5-(2-chlorophenyl)-2-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-5-(2-chlorophenyl)-2-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21231500) is ethyl (2Z)-5-(2-chlorophenyl)-2-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(2-chlorophenyl)-2-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccc(Cl)cc4)c(OC)c3)c(=O)n2C1c1ccccc1Cl.

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

The InChIKey is NZLQNDROMJTWBS-MYYYXRDXSA-N. The full InChI is InChI=1S/C31H25Cl2IN2O5S/c1-4-40-30(38)26-17(2)35-31-36(27(26)21-7-5-6-8-22(21)33)29(37)25(42-31)15-19-13-23(34)28(24(14-19)39-3)41-16-18-9-11-20(32)12-10-18/h5-15,27H,4,16H2,1-3H3/b25-15-.

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

ethyl (2Z)-5-(2-chlorophenyl)-2-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 735.43 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(2-chlorophenyl)-2-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21231500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).