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

C30H29BrN2O6S — CID 126046321

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

ethyl (2Z,5S)-2-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126046321) has the molecular formula C30H29BrN2O6S and a molecular weight of 625.54 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126046321
• Molecular Formula: C30H29BrN2O6S
• Molecular Weight: 625.54 g/mol
• Exact Mass: 624.09
• IUPAC Name: ethyl (2Z,5S)-2-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br
• InChI: InChI=1S/C30H29BrN2O6S/c1-7-13-38-22-11-9-19(14-21(22)31)15-25-28(34)33-27(20-10-12-23(39-17(3)4)24(16-20)36-6)26(29(35)37-8-2)18(5)32-30(33)40-25/h1,9-12,14-17,27H,8,13H2,2-6H3/b25-15-/t27-/m0/s1
• InChIKey: XIEYZEZVYIJPOW-MFCBUNOESA-N
• XLogP: 4.37
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.54
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126046321) is ethyl (2Z,5S)-2-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br.

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

The InChIKey is XIEYZEZVYIJPOW-MFCBUNOESA-N. The full InChI is InChI=1S/C30H29BrN2O6S/c1-7-13-38-22-11-9-19(14-21(22)31)15-25-28(34)33-27(20-10-12-23(39-17(3)4)24(16-20)36-6)26(29(35)37-8-2)18(5)32-30(33)40-25/h1,9-12,14-17,27H,8,13H2,2-6H3/b25-15-/t27-/m0/s1.

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

ethyl (2Z,5S)-2-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 625.54 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126046321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).