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

C26H24Cl2N2O3S — CID 5107990

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

ethyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5107990) has the molecular formula C26H24Cl2N2O3S and a molecular weight of 515.46 g/mol. Its IUPAC name is ethyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5107990
• Molecular Formula: C26H24Cl2N2O3S
• Molecular Weight: 515.46 g/mol
• Exact Mass: 514.09
• IUPAC Name: ethyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Cl)cc3Cl)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C26H24Cl2N2O3S/c1-5-33-25(32)22-15(4)29-26-30(23(22)17-8-6-16(7-9-17)14(2)3)24(31)21(34-26)12-18-10-11-19(27)13-20(18)28/h6-14,23H,5H2,1-4H3
• InChIKey: XKSWMGUXBVXTGX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.46
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5107990) is ethyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Cl)cc3Cl)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is XKSWMGUXBVXTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O3S/c1-5-33-25(32)22-15(4)29-26-30(23(22)17-8-6-16(7-9-17)14(2)3)24(31)21(34-26)12-18-10-11-19(27)13-20(18)28/h6-14,23H,5H2,1-4H3.

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

ethyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 515.46 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5107990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).