ethyl 2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H22Cl2N2O4S — CID 3125433

About ethyl 2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3125433) has the molecular formula C28H22Cl2N2O4S and a molecular weight of 553.47 g/mol. Its IUPAC name is ethyl 2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3125433
• Molecular Formula: C28H22Cl2N2O4S
• Molecular Weight: 553.47 g/mol
• Exact Mass: 552.07
• IUPAC Name: ethyl 2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cccc(Cl)c4Cl)o3)c(=O)n2C1c1ccc(C)cc1
• InChI: InChI=1S/C28H22Cl2N2O4S/c1-4-35-27(34)23-16(3)31-28-32(25(23)17-10-8-15(2)9-11-17)26(33)22(37-28)14-18-12-13-21(36-18)19-6-5-7-20(29)24(19)30/h5-14,25H,4H2,1-3H3
• InChIKey: FWBRMVOUBRRPCU-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 73.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.47
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3125433) is ethyl 2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cccc(Cl)c4Cl)o3)c(=O)n2C1c1ccc(C)cc1.

What is the InChIKey of ethyl 2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FWBRMVOUBRRPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O4S/c1-4-35-27(34)23-16(3)31-28-32(25(23)17-10-8-15(2)9-11-17)26(33)22(37-28)14-18-12-13-21(36-18)19-6-5-7-20(29)24(19)30/h5-14,25H,4H2,1-3H3.

What are the key properties of ethyl 2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 553.47 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3125433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).