ethyl (2Z,5S)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H32N2O6S — CID 124551913

About ethyl (2Z,5S)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124551913) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is ethyl (2Z,5S)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124551913
• Molecular Formula: C29H32N2O6S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.20
• IUPAC Name: ethyl (2Z,5S)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C29H32N2O6S/c1-8-37-28(33)24-17(4)30-29-31(25(24)20-11-9-19(10-12-20)16(2)3)27(32)23(38-29)15-18-13-21(34-5)26(36-7)22(14-18)35-6/h9-16,25H,8H2,1-7H3/b23-15-/t25-/m0/s1
• InChIKey: AGFYSRULDDUAFI-GJFKPFFXSA-N
• XLogP: 3.95
• 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	536.65
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124551913) is ethyl (2Z,5S)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is AGFYSRULDDUAFI-GJFKPFFXSA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-8-37-28(33)24-17(4)30-29-31(25(24)20-11-9-19(10-12-20)16(2)3)27(32)23(38-29)15-18-13-21(34-5)26(36-7)22(14-18)35-6/h9-16,25H,8H2,1-7H3/b23-15-/t25-/m0/s1.

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

ethyl (2Z,5S)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124551913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).