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

C26H25ClN2O5S — CID 3620653

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

propan-2-yl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3620653) has the molecular formula C26H25ClN2O5S and a molecular weight of 513.02 g/mol. Its IUPAC name is propan-2-yl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3620653
• Molecular Formula: C26H25ClN2O5S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.12
• IUPAC Name: propan-2-yl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC(C)C)=C(C)N=3)cc(Cl)c1O
• InChI: InChI=1S/C26H25ClN2O5S/c1-5-33-19-12-16(11-18(27)23(19)30)13-20-24(31)29-22(17-9-7-6-8-10-17)21(25(32)34-14(2)3)15(4)28-26(29)35-20/h6-14,22,30H,5H2,1-4H3
• InChIKey: ZQMMHKCIISFMDQ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3620653) is propan-2-yl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC(C)C)=C(C)N=3)cc(Cl)c1O.

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

The InChIKey is ZQMMHKCIISFMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O5S/c1-5-33-19-12-16(11-18(27)23(19)30)13-20-24(31)29-22(17-9-7-6-8-10-17)21(25(32)34-14(2)3)15(4)28-26(29)35-20/h6-14,22,30H,5H2,1-4H3.

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

propan-2-yl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 513.02 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3620653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).