2-methylpropyl 2-[(4-butoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H34N2O4S2 — CID 3388150

About 2-methylpropyl 2-[(4-butoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl 2-[(4-butoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3388150) has the molecular formula C30H34N2O4S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 2-methylpropyl 2-[(4-butoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[(4-butoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3388150
• Molecular Formula: C30H34N2O4S2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.20
• IUPAC Name: 2-methylpropyl 2-[(4-butoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCOc1ccc(C=c2sc3n(c2=O)C(c2ccc(SC)cc2)C(C(=O)OCC(C)C)=C(C)N=3)cc1
• InChI: InChI=1S/C30H34N2O4S2/c1-6-7-16-35-23-12-8-21(9-13-23)17-25-28(33)32-27(22-10-14-24(37-5)15-11-22)26(20(4)31-30(32)38-25)29(34)36-18-19(2)3/h8-15,17,19,27H,6-7,16,18H2,1-5H3
• InChIKey: HBDIZASPBBIPJP-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	5.34
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 2-methylpropyl 2-[(4-butoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methylpropyl 2-[(4-butoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3388150) is 2-methylpropyl 2-[(4-butoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methylpropyl 2-[(4-butoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCOc1ccc(C=c2sc3n(c2=O)C(c2ccc(SC)cc2)C(C(=O)OCC(C)C)=C(C)N=3)cc1.

What is the InChIKey of 2-methylpropyl 2-[(4-butoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HBDIZASPBBIPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S2/c1-6-7-16-35-23-12-8-21(9-13-23)17-25-28(33)32-27(22-10-14-24(37-5)15-11-22)26(20(4)31-30(32)38-25)29(34)36-18-19(2)3/h8-15,17,19,27H,6-7,16,18H2,1-5H3.

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

2-methylpropyl 2-[(4-butoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 550.75 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[(4-butoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3388150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).