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

C30H25FN2O5S — CID 6106613

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

ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6106613) has the molecular formula C30H25FN2O5S and a molecular weight of 544.60 g/mol. Its IUPAC name is ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6106613
• Molecular Formula: C30H25FN2O5S
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.15
• IUPAC Name: ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2C1c1ccc(F)cc1
• InChI: InChI=1S/C30H25FN2O5S/c1-4-38-29(35)24-25(18-9-6-5-7-10-18)32-30-33(26(24)19-13-15-21(31)16-14-19)28(34)23(39-30)17-20-11-8-12-22(36-2)27(20)37-3/h5-17,26H,4H2,1-3H3/b23-17-
• InChIKey: PWZWEWWCVOBXSX-QJOMJCCJSA-N
• XLogP: 4.09
• 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	544.60
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6106613) is ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OC)c(=O)n2C1c1ccc(F)cc1.

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

The InChIKey is PWZWEWWCVOBXSX-QJOMJCCJSA-N. The full InChI is InChI=1S/C30H25FN2O5S/c1-4-38-29(35)24-25(18-9-6-5-7-10-18)32-30-33(26(24)19-13-15-21(31)16-14-19)28(34)23(39-30)17-20-11-8-12-22(36-2)27(20)37-3/h5-17,26H,4H2,1-3H3/b23-17-.

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

ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 544.60 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6106613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).