propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H31N3O7S — CID 126055918

About propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126055918) has the molecular formula C33H31N3O7S and a molecular weight of 613.69 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126055918
• Molecular Formula: C33H31N3O7S
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.19
• IUPAC Name: propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4OCc4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1
• InChI: InChI=1S/C33H31N3O7S/c1-5-41-26-16-12-23(13-17-26)30-29(32(38)43-20(2)3)21(4)34-33-35(30)31(37)28(44-33)18-24-8-6-7-9-27(24)42-19-22-10-14-25(15-11-22)36(39)40/h6-18,20,30H,5,19H2,1-4H3/b28-18+/t30-/m1/s1
• InChIKey: RCQZIUARDXTZIN-PYCBVSLESA-N
• XLogP: 5.07
• TPSA: 122.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	5.07
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 propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126055918) is propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4OCc4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1.

What is the InChIKey of propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RCQZIUARDXTZIN-PYCBVSLESA-N. The full InChI is InChI=1S/C33H31N3O7S/c1-5-41-26-16-12-23(13-17-26)30-29(32(38)43-20(2)3)21(4)34-33-35(30)31(37)28(44-33)18-24-8-6-7-9-27(24)42-19-22-10-14-25(15-11-22)36(39)40/h6-18,20,30H,5,19H2,1-4H3/b28-18+/t30-/m1/s1.

What are the key properties of propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 613.69 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126055918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).