ethyl (2Z,5R)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H23ClN2O4S2 — CID 126000104

About ethyl (2Z,5R)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126000104) has the molecular formula C29H23ClN2O4S2 and a molecular weight of 563.10 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126000104
• Molecular Formula: C29H23ClN2O4S2
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.08
• IUPAC Name: ethyl (2Z,5R)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C29H23ClN2O4S2/c1-3-36-28(35)24-25(17-7-5-4-6-8-17)31-29-32(26(24)18-9-12-21(37-2)13-10-18)27(34)23(38-29)16-19-15-20(30)11-14-22(19)33/h4-16,26,33H,3H2,1-2H3/b23-16-/t26-/m1/s1
• InChIKey: DHNCLXMSBYALPY-HZHYMEEXSA-N
• XLogP: 5.02
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126000104) is ethyl (2Z,5R)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(SC)cc1.

What is the InChIKey of ethyl (2Z,5R)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DHNCLXMSBYALPY-HZHYMEEXSA-N. The full InChI is InChI=1S/C29H23ClN2O4S2/c1-3-36-28(35)24-25(17-7-5-4-6-8-17)31-29-32(26(24)18-9-12-21(37-2)13-10-18)27(34)23(38-29)16-19-15-20(30)11-14-22(19)33/h4-16,26,33H,3H2,1-2H3/b23-16-/t26-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 563.10 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(5-chloro-2-hydroxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126000104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).