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

C30H27ClN2O6S — CID 23820727

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

ethyl 2-[[5-(4-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23820727) has the molecular formula C30H27ClN2O6S and a molecular weight of 579.07 g/mol. Its IUPAC name is ethyl 2-[[5-(4-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[5-(4-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23820727
• Molecular Formula: C30H27ClN2O6S
• Molecular Weight: 579.07 g/mol
• Exact Mass: 578.13
• IUPAC Name: ethyl 2-[[5-(4-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(Cl)cc4C)o3)c(=O)n2C1c1cc(OC)ccc1OC
• InChI: InChI=1S/C30H27ClN2O6S/c1-6-38-29(35)26-17(3)32-30-33(27(26)22-14-19(36-4)8-11-23(22)37-5)28(34)25(40-30)15-20-9-12-24(39-20)21-10-7-18(31)13-16(21)2/h7-15,27H,6H2,1-5H3
• InChIKey: NPWACCKAOYZMNC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 92.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.07
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[5-(4-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23820727) is ethyl 2-[[5-(4-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[[5-(4-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(Cl)cc4C)o3)c(=O)n2C1c1cc(OC)ccc1OC.

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

The InChIKey is NPWACCKAOYZMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O6S/c1-6-38-29(35)26-17(3)32-30-33(27(26)22-14-19(36-4)8-11-23(22)37-5)28(34)25(40-30)15-20-9-12-24(39-20)21-10-7-18(31)13-16(21)2/h7-15,27H,6H2,1-5H3.

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

ethyl 2-[[5-(4-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 579.07 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-(4-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23820727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).