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

C30H29BrN2O5S — CID 129443565

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

ethyl (5S)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443565) has the molecular formula C30H29BrN2O5S and a molecular weight of 609.54 g/mol. Its IUPAC name is ethyl (5S)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443565
• Molecular Formula: C30H29BrN2O5S
• Molecular Weight: 609.54 g/mol
• Exact Mass: 608.10
• IUPAC Name: ethyl (5S)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1c(Br)cc(C=c2sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC
• InChI: InChI=1S/C30H29BrN2O5S/c1-7-13-38-27-22(31)14-19(15-23(27)36-6)16-24-28(34)33-26(21-11-9-20(10-12-21)17(3)4)25(29(35)37-8-2)18(5)32-30(33)39-24/h1,9-12,14-17,26H,8,13H2,2-6H3/t26-/m0/s1
• InChIKey: OFDODQDLLWIQSD-SANMLTNESA-N
• XLogP: 4.70
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.54
LogP ≤ 5	4.70
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 ethyl (5S)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443565) is ethyl (5S)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1c(Br)cc(C=c2sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC.

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

The InChIKey is OFDODQDLLWIQSD-SANMLTNESA-N. The full InChI is InChI=1S/C30H29BrN2O5S/c1-7-13-38-27-22(31)14-19(15-23(27)36-6)16-24-28(34)33-26(21-11-9-20(10-12-21)17(3)4)25(29(35)37-8-2)18(5)32-30(33)39-24/h1,9-12,14-17,26H,8,13H2,2-6H3/t26-/m0/s1.

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

ethyl (5S)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 609.54 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).