ethyl (2Z)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H27ClN2O5S — CID 21207526

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

ethyl (2Z)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207526) has the molecular formula C34H27ClN2O5S and a molecular weight of 611.12 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]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-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207526
• Molecular Formula: C34H27ClN2O5S
• Molecular Weight: 611.12 g/mol
• Exact Mass: 610.13
• IUPAC Name: ethyl (2Z)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]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(-c4cc(Cl)ccc4C)o3)c(=O)n2C1c1cccc(OC)c1
• InChI: InChI=1S/C34H27ClN2O5S/c1-4-41-33(39)29-30(21-9-6-5-7-10-21)36-34-37(31(29)22-11-8-12-24(17-22)40-3)32(38)28(43-34)19-25-15-16-27(42-25)26-18-23(35)14-13-20(26)2/h5-19,31H,4H2,1-3H3/b28-19-
• InChIKey: ODWFUFDOFVZFFI-USHMODERSA-N
• XLogP: 6.17
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.12
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]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-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207526) is ethyl (2Z)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]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-[[5-(5-chloro-2-methylphenyl)furan-2-yl]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-[[5-(5-chloro-2-methylphenyl)furan-2-yl]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(-c4cc(Cl)ccc4C)o3)c(=O)n2C1c1cccc(OC)c1.

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

The InChIKey is ODWFUFDOFVZFFI-USHMODERSA-N. The full InChI is InChI=1S/C34H27ClN2O5S/c1-4-41-33(39)29-30(21-9-6-5-7-10-21)36-34-37(31(29)22-11-8-12-24(17-22)40-3)32(38)28(43-34)19-25-15-16-27(42-25)26-18-23(35)14-13-20(26)2/h5-19,31H,4H2,1-3H3/b28-19-.

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

ethyl (2Z)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 611.12 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).