propan-2-yl 2-[(5-chloro-2-ethoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H24Cl2N2O4S — CID 4679309

About propan-2-yl 2-[(5-chloro-2-ethoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 2-[(5-chloro-2-ethoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4679309) has the molecular formula C26H24Cl2N2O4S and a molecular weight of 531.46 g/mol. Its IUPAC name is propan-2-yl 2-[(5-chloro-2-ethoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(5-chloro-2-ethoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4679309
• Molecular Formula: C26H24Cl2N2O4S
• Molecular Weight: 531.46 g/mol
• Exact Mass: 530.08
• IUPAC Name: propan-2-yl 2-[(5-chloro-2-ethoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc(Cl)cc1C=c1sc2n(c1=O)C(c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N=2
• InChI: InChI=1S/C26H24Cl2N2O4S/c1-5-33-20-11-10-19(28)12-17(20)13-21-24(31)30-23(16-6-8-18(27)9-7-16)22(25(32)34-14(2)3)15(4)29-26(30)35-21/h6-14,23H,5H2,1-4H3
• InChIKey: HQCUVBSKRXDFMB-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[(5-chloro-2-ethoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4679309) is propan-2-yl 2-[(5-chloro-2-ethoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[(5-chloro-2-ethoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc(Cl)cc1C=c1sc2n(c1=O)C(c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N=2.

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

The InChIKey is HQCUVBSKRXDFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O4S/c1-5-33-20-11-10-19(28)12-17(20)13-21-24(31)30-23(16-6-8-18(27)9-7-16)22(25(32)34-14(2)3)15(4)29-26(30)35-21/h6-14,23H,5H2,1-4H3.

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

propan-2-yl 2-[(5-chloro-2-ethoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 531.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(5-chloro-2-ethoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4679309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).