ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H29BrN2O5S — CID 126043487

About ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126043487) has the molecular formula C33H29BrN2O5S and a molecular weight of 645.58 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126043487
• Molecular Formula: C33H29BrN2O5S
• Molecular Weight: 645.58 g/mol
• Exact Mass: 644.10
• IUPAC Name: ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1cc(Br)ccc1OC)C(C(=O)OCC)=C(CCC)N=2
• InChI: InChI=1S/C33H29BrN2O5S/c1-5-10-25-29(32(38)40-7-3)30(24-18-21(34)14-16-26(24)39-4)36-31(37)28(42-33(36)35-25)19-23-22-12-9-8-11-20(22)13-15-27(23)41-17-6-2/h2,8-9,11-16,18-19,30H,5,7,10,17H2,1,3-4H3/b28-19+/t30-/m0/s1
• InChIKey: XFFHFHFGYLCDGS-XGLKJEJJSA-N
• XLogP: 5.51
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.58
LogP ≤ 5	5.51
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 (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126043487) is ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1cc(Br)ccc1OC)C(C(=O)OCC)=C(CCC)N=2.

What is the InChIKey of ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XFFHFHFGYLCDGS-XGLKJEJJSA-N. The full InChI is InChI=1S/C33H29BrN2O5S/c1-5-10-25-29(32(38)40-7-3)30(24-18-21(34)14-16-26(24)39-4)36-31(37)28(42-33(36)35-25)19-23-22-12-9-8-11-20(22)13-15-27(23)41-17-6-2/h2,8-9,11-16,18-19,30H,5,7,10,17H2,1,3-4H3/b28-19+/t30-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 645.58 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126043487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).