propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H34N2O5S — CID 3323908

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

propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3323908) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3323908
• Molecular Formula: C30H34N2O5S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.22
• IUPAC Name: propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCCOc1ccc(C=c2sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1
• InChI: InChI=1S/C30H34N2O5S/c1-6-7-8-17-36-24-13-9-21(10-14-24)18-25-28(33)32-27(22-11-15-23(35-5)16-12-22)26(29(34)37-19(2)3)20(4)31-30(32)38-25/h9-16,18-19,27H,6-8,17H2,1-5H3
• InChIKey: UHTSWLYKIFEVEV-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3323908) is propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCCOc1ccc(C=c2sc3n(c2=O)C(c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1.

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

The InChIKey is UHTSWLYKIFEVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-6-7-8-17-36-24-13-9-21(10-14-24)18-25-28(33)32-27(22-11-15-23(35-5)16-12-22)26(29(34)37-19(2)3)20(4)31-30(32)38-25/h9-16,18-19,27H,6-8,17H2,1-5H3.

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

propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 534.68 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pentoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3323908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).