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

C31H29ClN2O5S — CID 21229251

About ethyl (2Z)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-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-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21229251) has the molecular formula C31H29ClN2O5S and a molecular weight of 577.10 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-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-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21229251
• Molecular Formula: C31H29ClN2O5S
• Molecular Weight: 577.10 g/mol
• Exact Mass: 576.15
• IUPAC Name: ethyl (2Z)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2cccc(OC)c2)n2c(s/c(=C\c3ccc(-c4cc(Cl)ccc4C)o3)c2=O)=N1
• InChI: InChI=1S/C31H29ClN2O5S/c1-5-8-24-27(30(36)38-6-2)28(19-9-7-10-21(15-19)37-4)34-29(35)26(40-31(34)33-24)17-22-13-14-25(39-22)23-16-20(32)12-11-18(23)3/h7,9-17,28H,5-6,8H2,1-4H3/b26-17-
• InChIKey: FMZLBLPBHWQFAN-ONUIUJJFSA-N
• XLogP: 5.81
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.10
LogP ≤ 5	5.81
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-propyl-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-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21229251) is ethyl (2Z)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-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-propyl-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-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2cccc(OC)c2)n2c(s/c(=C\c3ccc(-c4cc(Cl)ccc4C)o3)c2=O)=N1.

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

The InChIKey is FMZLBLPBHWQFAN-ONUIUJJFSA-N. The full InChI is InChI=1S/C31H29ClN2O5S/c1-5-8-24-27(30(36)38-6-2)28(19-9-7-10-21(15-19)37-4)34-29(35)26(40-31(34)33-24)17-22-13-14-25(39-22)23-16-20(32)12-11-18(23)3/h7,9-17,28H,5-6,8H2,1-4H3/b26-17-.

What are the key properties of ethyl (2Z)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-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-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 577.10 g/mol, XLogP of 5.81, 8 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-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21229251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).