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

C28H29BrN2O5S — CID 3460573

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

propan-2-yl 2-[(3-bromo-4,5-diethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3460573) has the molecular formula C28H29BrN2O5S and a molecular weight of 585.52 g/mol. Its IUPAC name is propan-2-yl 2-[(3-bromo-4,5-diethoxyphenyl)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-4,5-diethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3460573
• Molecular Formula: C28H29BrN2O5S
• Molecular Weight: 585.52 g/mol
• Exact Mass: 584.10
• IUPAC Name: propan-2-yl 2-[(3-bromo-4,5-diethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC(C)C)=C(C)N=3)cc(Br)c1OCC
• InChI: InChI=1S/C28H29BrN2O5S/c1-6-34-21-14-18(13-20(29)25(21)35-7-2)15-22-26(32)31-24(19-11-9-8-10-12-19)23(27(33)36-16(3)4)17(5)30-28(31)37-22/h8-16,24H,6-7H2,1-5H3
• InChIKey: MZGKDWSZLXHKSV-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.52
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-bromo-4,5-diethoxyphenyl)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-4,5-diethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3460573) is propan-2-yl 2-[(3-bromo-4,5-diethoxyphenyl)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-4,5-diethoxyphenyl)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-4,5-diethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC(C)C)=C(C)N=3)cc(Br)c1OCC.

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

The InChIKey is MZGKDWSZLXHKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O5S/c1-6-34-21-14-18(13-20(29)25(21)35-7-2)15-22-26(32)31-24(19-11-9-8-10-12-19)23(27(33)36-16(3)4)17(5)30-28(31)37-22/h8-16,24H,6-7H2,1-5H3.

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

propan-2-yl 2-[(3-bromo-4,5-diethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 585.52 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(3-bromo-4,5-diethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3460573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).