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

C27H22Cl2N2O4S2 — CID 21208085

About ethyl (2Z)-2-[[5-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21208085) has the molecular formula C27H22Cl2N2O4S2 and a molecular weight of 573.52 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21208085
• Molecular Formula: C27H22Cl2N2O4S2
• Molecular Weight: 573.52 g/mol
• Exact Mass: 572.04
• IUPAC Name: ethyl (2Z)-2-[[5-(2,3-dichlorophenyl)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)c4Cl)o3)c2=O)=N1
• InChI: InChI=1S/C27H22Cl2N2O4S2/c1-3-7-18-22(26(33)34-4-2)24(20-10-6-13-36-20)31-25(32)21(37-27(31)30-18)14-15-11-12-19(35-15)16-8-5-9-17(28)23(16)29/h5-6,8-14,24H,3-4,7H2,1-2H3/b21-14-
• InChIKey: HXMQHIXCASHYAW-STZFKDTASA-N
• XLogP: 6.21
• TPSA: 73.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[5-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21208085) is ethyl (2Z)-2-[[5-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)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)c4Cl)o3)c2=O)=N1.

What is the InChIKey of ethyl (2Z)-2-[[5-(2,3-dichlorophenyl)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 HXMQHIXCASHYAW-STZFKDTASA-N. The full InChI is InChI=1S/C27H22Cl2N2O4S2/c1-3-7-18-22(26(33)34-4-2)24(20-10-6-13-36-20)31-25(32)21(37-27(31)30-18)14-15-11-12-19(35-15)16-8-5-9-17(28)23(16)29/h5-6,8-14,24H,3-4,7H2,1-2H3/b21-14-.

What are the key properties of ethyl (2Z)-2-[[5-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)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 573.52 g/mol, XLogP of 6.21, 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-(2,3-dichlorophenyl)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 21208085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).