ethyl (2Z,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H35BrN2O5S — CID 124598116

About ethyl (2Z,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598116) has the molecular formula C32H35BrN2O5S and a molecular weight of 639.61 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124598116
• Molecular Formula: C32H35BrN2O5S
• Molecular Weight: 639.61 g/mol
• Exact Mass: 638.15
• IUPAC Name: ethyl (2Z,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(CCC)N=3)cc1OC
• InChI: InChI=1S/C32H35BrN2O5S/c1-7-10-24-27(31(37)39-9-3)28(22-13-11-21(12-14-22)19(4)5)35-30(36)26(41-32(35)34-24)18-20-16-23(33)29(40-15-8-2)25(17-20)38-6/h8,11-14,16-19,28H,2,7,9-10,15H2,1,3-6H3/b26-18-/t28-/m1/s1
• InChIKey: HGKCQVCAFMRRGL-FHMSYZJOSA-N
• XLogP: 6.04
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.61
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598116) is ethyl (2Z,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(CCC)N=3)cc1OC.

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

The InChIKey is HGKCQVCAFMRRGL-FHMSYZJOSA-N. The full InChI is InChI=1S/C32H35BrN2O5S/c1-7-10-24-27(31(37)39-9-3)28(22-13-11-21(12-14-22)19(4)5)35-30(36)26(41-32(35)34-24)18-20-16-23(33)29(40-15-8-2)25(17-20)38-6/h8,11-14,16-19,28H,2,7,9-10,15H2,1,3-6H3/b26-18-/t28-/m1/s1.

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

ethyl (2Z,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 639.61 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).