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

C33H29BrClN3O7S — CID 126037399

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

ethyl (2E,5S)-2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126037399) has the molecular formula C33H29BrClN3O7S and a molecular weight of 727.03 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]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,5S)-2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126037399
• Molecular Formula: C33H29BrClN3O7S
• Molecular Weight: 727.03 g/mol
• Exact Mass: 725.06
• IUPAC Name: ethyl (2E,5S)-2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cc(Br)ccc3OCc3ccc([N+](=O)[O-])cc3)c2=O)=N1
• InChI: InChI=1S/C33H29BrClN3O7S/c1-4-6-25-29(32(40)44-5-2)30(24-17-22(35)10-14-27(24)43-3)37-31(39)28(46-33(37)36-25)16-20-15-21(34)9-13-26(20)45-18-19-7-11-23(12-8-19)38(41)42/h7-17,30H,4-6,18H2,1-3H3/b28-16+/t30-/m0/s1
• InChIKey: FXUGZMBULLIWGK-KAEGSSFASA-N
• XLogP: 6.49
• TPSA: 122.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.03
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]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,5S)-2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126037399) is ethyl (2E,5S)-2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]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,5S)-2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]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,5S)-2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cc(Br)ccc3OCc3ccc([N+](=O)[O-])cc3)c2=O)=N1.

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

The InChIKey is FXUGZMBULLIWGK-KAEGSSFASA-N. The full InChI is InChI=1S/C33H29BrClN3O7S/c1-4-6-25-29(32(40)44-5-2)30(24-17-22(35)10-14-27(24)43-3)37-31(39)28(46-33(37)36-25)16-20-15-21(34)9-13-26(20)45-18-19-7-11-23(12-8-19)38(41)42/h7-17,30H,4-6,18H2,1-3H3/b28-16+/t30-/m0/s1.

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

ethyl (2E,5S)-2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]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 727.03 g/mol, XLogP of 6.49, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]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 126037399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).