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

C26H21BrN2O5S — CID 3386326

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

methyl 2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3386326) has the molecular formula C26H21BrN2O5S and a molecular weight of 553.43 g/mol. Its IUPAC name is methyl 2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3386326
• Molecular Formula: C26H21BrN2O5S
• Molecular Weight: 553.43 g/mol
• Exact Mass: 552.04
• IUPAC Name: methyl 2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1c(Br)cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1OC
• InChI: InChI=1S/C26H21BrN2O5S/c1-5-11-34-23-18(27)12-16(13-19(23)32-3)14-20-24(30)29-22(17-9-7-6-8-10-17)21(25(31)33-4)15(2)28-26(29)35-20/h1,6-10,12-14,22H,11H2,2-4H3
• InChIKey: FDWIXOCIFZITMV-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.43
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3386326) is methyl 2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1c(Br)cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1OC.

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

The InChIKey is FDWIXOCIFZITMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O5S/c1-5-11-34-23-18(27)12-16(13-19(23)32-3)14-20-24(30)29-22(17-9-7-6-8-10-17)21(25(31)33-4)15(2)28-26(29)35-20/h1,6-10,12-14,22H,11H2,2-4H3.

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

methyl 2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 553.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3386326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).