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

C31H30ClN3O4S — CID 4774614

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

ethyl 2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-[4-(diethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4774614) has the molecular formula C31H30ClN3O4S and a molecular weight of 576.12 g/mol. Its IUPAC name is ethyl 2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-[4-(diethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-[4-(diethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4774614
• Molecular Formula: C31H30ClN3O4S
• Molecular Weight: 576.12 g/mol
• Exact Mass: 575.16
• IUPAC Name: ethyl 2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-[4-(diethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cccc(Cl)c4)o3)c(=O)n2C1c1ccc(N(CC)CC)cc1
• InChI: InChI=1S/C31H30ClN3O4S/c1-5-34(6-2)23-13-11-20(12-14-23)28-27(30(37)38-7-3)19(4)33-31-35(28)29(36)26(40-31)18-24-15-16-25(39-24)21-9-8-10-22(32)17-21/h8-18,28H,5-7H2,1-4H3
• InChIKey: WGBLTYCYISEQMK-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 77.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.12
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-[4-(diethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4774614) is ethyl 2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-[4-(diethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-[4-(diethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cccc(Cl)c4)o3)c(=O)n2C1c1ccc(N(CC)CC)cc1.

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

The InChIKey is WGBLTYCYISEQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O4S/c1-5-34(6-2)23-13-11-20(12-14-23)28-27(30(37)38-7-3)19(4)33-31-35(28)29(36)26(40-31)18-24-15-16-25(39-24)21-9-8-10-22(32)17-21/h8-18,28H,5-7H2,1-4H3.

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

ethyl 2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-[4-(diethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 576.12 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-[4-(diethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4774614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).