prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H26N2O3S2 — CID 23734803

About prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23734803) has the molecular formula C26H26N2O3S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23734803
• Molecular Formula: C26H26N2O3S2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.14
• IUPAC Name: prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C(C)(C)C)cc3)c(=O)n2C1c1cccs1
• InChI: InChI=1S/C26H26N2O3S2/c1-6-13-31-24(30)21-16(2)27-25-28(22(21)19-8-7-14-32-19)23(29)20(33-25)15-17-9-11-18(12-10-17)26(3,4)5/h6-12,14-15,22H,1,13H2,2-5H3
• InChIKey: BXDVFPBJSMDQBG-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 60.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23734803) is prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C(C)(C)C)cc3)c(=O)n2C1c1cccs1.

What is the InChIKey of prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BXDVFPBJSMDQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S2/c1-6-13-31-24(30)21-16(2)27-25-28(22(21)19-8-7-14-32-19)23(29)20(33-25)15-17-9-11-18(12-10-17)26(3,4)5/h6-12,14-15,22H,1,13H2,2-5H3.

What are the key properties of prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 478.64 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23734803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).