ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H29ClN2O6S — CID 126031093

About ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126031093) has the molecular formula C28H29ClN2O6S and a molecular weight of 557.07 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126031093
• Molecular Formula: C28H29ClN2O6S
• Molecular Weight: 557.07 g/mol
• Exact Mass: 556.14
• IUPAC Name: ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC(C)C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C28H29ClN2O6S/c1-7-36-27(33)24-16(4)30-28-31(25(24)17-8-10-21(34-5)22(13-17)35-6)26(32)23(38-28)14-18-12-19(29)9-11-20(18)37-15(2)3/h8-15,25H,7H2,1-6H3/b23-14+/t25-/m0/s1
• InChIKey: ZZSSVJAKTABRNO-ZDGAQAAHSA-N
• XLogP: 4.26
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.07
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126031093) is ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC(C)C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is ZZSSVJAKTABRNO-ZDGAQAAHSA-N. The full InChI is InChI=1S/C28H29ClN2O6S/c1-7-36-27(33)24-16(4)30-28-31(25(24)17-8-10-21(34-5)22(13-17)35-6)26(32)23(38-28)14-18-12-19(29)9-11-20(18)37-15(2)3/h8-15,25H,7H2,1-6H3/b23-14+/t25-/m0/s1.

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

ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 557.07 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126031093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).