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

C30H30BrClN2O6S — CID 126042781

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

ethyl (2E,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126042781) has the molecular formula C30H30BrClN2O6S and a molecular weight of 662.00 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126042781
• Molecular Formula: C30H30BrClN2O6S
• Molecular Weight: 662.00 g/mol
• Exact Mass: 660.07
• IUPAC Name: ethyl (2E,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC
• InChI: InChI=1S/C30H30BrClN2O6S/c1-6-9-21-25(29(36)39-8-3)26(19-16-18(32)10-11-22(19)37-4)34-28(35)24(41-30(34)33-21)15-17-13-20(31)27(40-12-7-2)23(14-17)38-5/h7,10-11,13-16,26H,2,6,8-9,12H2,1,3-5H3/b24-15+/t26-/m1/s1
• InChIKey: RCKPIPZSTQVNCB-KMBIYUNPSA-N
• XLogP: 5.58
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.00
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126042781) is ethyl (2E,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC.

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

The InChIKey is RCKPIPZSTQVNCB-KMBIYUNPSA-N. The full InChI is InChI=1S/C30H30BrClN2O6S/c1-6-9-21-25(29(36)39-8-3)26(19-16-18(32)10-11-22(19)37-4)34-28(35)24(41-30(34)33-21)15-17-13-20(31)27(40-12-7-2)23(14-17)38-5/h7,10-11,13-16,26H,2,6,8-9,12H2,1,3-5H3/b24-15+/t26-/m1/s1.

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

ethyl (2E,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 662.00 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126042781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).