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

C27H27ClN2O5S — CID 5123512

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

methyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5123512) has the molecular formula C27H27ClN2O5S and a molecular weight of 527.04 g/mol. Its IUPAC name is methyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5123512
• Molecular Formula: C27H27ClN2O5S
• Molecular Weight: 527.04 g/mol
• Exact Mass: 526.13
• IUPAC Name: methyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C=c2sc3n(c2=O)C(c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)cc(Cl)c1O
• InChI: InChI=1S/C27H27ClN2O5S/c1-6-35-20-12-16(11-19(28)24(20)31)13-21-25(32)30-23(18-9-7-17(8-10-18)14(2)3)22(26(33)34-5)15(4)29-27(30)36-21/h7-14,23,31H,6H2,1-5H3
• InChIKey: UJBQXTHBRJRFBE-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.04
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5123512) is methyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)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 methyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(C=c2sc3n(c2=O)C(c2ccc(C(C)C)cc2)C(C(=O)OC)=C(C)N=3)cc(Cl)c1O.

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

The InChIKey is UJBQXTHBRJRFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O5S/c1-6-35-20-12-16(11-19(28)24(20)31)13-21-25(32)30-23(18-9-7-17(8-10-18)14(2)3)22(26(33)34-5)15(4)29-27(30)36-21/h7-14,23,31H,6H2,1-5H3.

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

methyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)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 527.04 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)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 5123512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).