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

C28H29BrN2O4S — CID 5170249

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

propan-2-yl 2-[(3-bromo-4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5170249) has the molecular formula C28H29BrN2O4S and a molecular weight of 569.52 g/mol. Its IUPAC name is propan-2-yl 2-[(3-bromo-4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(3-bromo-4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5170249
• Molecular Formula: C28H29BrN2O4S
• Molecular Weight: 569.52 g/mol
• Exact Mass: 568.10
• IUPAC Name: propan-2-yl 2-[(3-bromo-4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCOc1ccc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC(C)C)=C(C)N=3)cc1Br
• InChI: InChI=1S/C28H29BrN2O4S/c1-5-6-14-34-22-13-12-19(15-21(22)29)16-23-26(32)31-25(20-10-8-7-9-11-20)24(27(33)35-17(2)3)18(4)30-28(31)36-23/h7-13,15-17,25H,5-6,14H2,1-4H3
• InChIKey: VEZNKBQKXYHEDZ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.52
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of propan-2-yl 2-[(3-bromo-4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5170249) is propan-2-yl 2-[(3-bromo-4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[(3-bromo-4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCOc1ccc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC(C)C)=C(C)N=3)cc1Br.

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

The InChIKey is VEZNKBQKXYHEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O4S/c1-5-6-14-34-22-13-12-19(15-21(22)29)16-23-26(32)31-25(20-10-8-7-9-11-20)24(27(33)35-17(2)3)18(4)30-28(31)36-23/h7-13,15-17,25H,5-6,14H2,1-4H3.

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

propan-2-yl 2-[(3-bromo-4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 569.52 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(3-bromo-4-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5170249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).