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

C28H22Cl2N2O4S2 — CID 6301896

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

ethyl (2Z)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6301896) has the molecular formula C28H22Cl2N2O4S2 and a molecular weight of 585.53 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-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]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6301896
• Molecular Formula: C28H22Cl2N2O4S2
• Molecular Weight: 585.53 g/mol
• Exact Mass: 584.04
• IUPAC Name: ethyl (2Z)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Cl)c4Cl)o3)c(=O)n2C1c1ccc(SC)cc1
• InChI: InChI=1S/C28H22Cl2N2O4S2/c1-4-35-27(34)23-15(2)31-28-32(25(23)16-8-11-18(37-3)12-9-16)26(33)22(38-28)14-17-10-13-21(36-17)19-6-5-7-20(29)24(19)30/h5-14,25H,4H2,1-3H3/b22-14-
• InChIKey: RRBDVBGUQFJXPF-HMAPJEAMSA-N
• XLogP: 6.09
• TPSA: 73.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	6.09
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]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-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]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6301896) is ethyl (2Z)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-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]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-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]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Cl)c4Cl)o3)c(=O)n2C1c1ccc(SC)cc1.

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

The InChIKey is RRBDVBGUQFJXPF-HMAPJEAMSA-N. The full InChI is InChI=1S/C28H22Cl2N2O4S2/c1-4-35-27(34)23-15(2)31-28-32(25(23)16-8-11-18(37-3)12-9-16)26(33)22(38-28)14-17-10-13-21(36-17)19-6-5-7-20(29)24(19)30/h5-14,25H,4H2,1-3H3/b22-14-.

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

ethyl (2Z)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 585.53 g/mol, XLogP of 6.09, 6 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]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6301896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).