ethyl (2E,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H20Cl2N2O3S — CID 40831714

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

ethyl (2E,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40831714) has the molecular formula C25H20Cl2N2O3S and a molecular weight of 499.42 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 40831714
• Molecular Formula: C25H20Cl2N2O3S
• Molecular Weight: 499.42 g/mol
• Exact Mass: 498.06
• IUPAC Name: ethyl (2E,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1/C=C/c1ccccc1
• InChI: InChI=1S/C25H20Cl2N2O3S/c1-3-32-24(31)22-15(2)28-25-29(20(22)12-9-16-7-5-4-6-8-16)23(30)21(33-25)13-17-10-11-18(26)14-19(17)27/h4-14,20H,3H2,1-2H3/b12-9+,21-13+/t20-/m1/s1
• InChIKey: BGNVYAKVFDVYOX-BIKBSPFNSA-N
• XLogP: 4.77
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.42
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40831714) is ethyl (2E,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1/C=C/c1ccccc1.

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

The InChIKey is BGNVYAKVFDVYOX-BIKBSPFNSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3S/c1-3-32-24(31)22-15(2)28-25-29(20(22)12-9-16-7-5-4-6-8-16)23(30)21(33-25)13-17-10-11-18(26)14-19(17)27/h4-14,20H,3H2,1-2H3/b12-9+,21-13+/t20-/m1/s1.

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

ethyl (2E,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 499.42 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40831714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).