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

C27H23ClN2O4S2 — CID 21208086

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

ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21208086) has the molecular formula C27H23ClN2O4S2 and a molecular weight of 539.08 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21208086
• Molecular Formula: C27H23ClN2O4S2
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.08
• IUPAC Name: ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2cccs2)n2c(s/c(=C\c3ccc(-c4cccc(Cl)c4)o3)c2=O)=N1
• InChI: InChI=1S/C27H23ClN2O4S2/c1-3-7-19-23(26(32)33-4-2)24(21-10-6-13-35-21)30-25(31)22(36-27(30)29-19)15-18-11-12-20(34-18)16-8-5-9-17(28)14-16/h5-6,8-15,24H,3-4,7H2,1-2H3/b22-15-
• InChIKey: PPDCSZIHQGWWDV-JCMHNJIXSA-N
• XLogP: 5.55
• TPSA: 73.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21208086) is ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2cccs2)n2c(s/c(=C\c3ccc(-c4cccc(Cl)c4)o3)c2=O)=N1.

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

The InChIKey is PPDCSZIHQGWWDV-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H23ClN2O4S2/c1-3-7-19-23(26(32)33-4-2)24(21-10-6-13-35-21)30-25(31)22(36-27(30)29-19)15-18-11-12-20(34-18)16-8-5-9-17(28)14-16/h5-6,8-15,24H,3-4,7H2,1-2H3/b22-15-.

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

ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 539.08 g/mol, XLogP of 5.55, 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-(3-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21208086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).