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

C29H30N2O3S2 — CID 3381581

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

prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3381581) has the molecular formula C29H30N2O3S2 and a molecular weight of 518.70 g/mol. Its IUPAC name is prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3381581
• Molecular Formula: C29H30N2O3S2
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.17
• IUPAC Name: prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-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)n2C1c1ccc(SC)cc1
• InChI: InChI=1S/C29H30N2O3S2/c1-7-16-34-27(33)24-18(2)30-28-31(25(24)20-10-14-22(35-6)15-11-20)26(32)23(36-28)17-19-8-12-21(13-9-19)29(3,4)5/h7-15,17,25H,1,16H2,2-6H3
• InChIKey: BBMXAJPVLZVGEQ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 60.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	4.98
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-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3381581) is prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-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-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-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)n2C1c1ccc(SC)cc1.

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

The InChIKey is BBMXAJPVLZVGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3S2/c1-7-16-34-27(33)24-18(2)30-28-31(25(24)20-10-14-22(35-6)15-11-20)26(32)23(36-28)17-19-8-12-21(13-9-19)29(3,4)5/h7-15,17,25H,1,16H2,2-6H3.

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

prop-2-enyl 2-[(4-tert-butylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 518.70 g/mol, XLogP of 4.98, 6 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-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3381581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).