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

C35H35N3O8S — CID 126052421

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

propan-2-yl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126052421) has the molecular formula C35H35N3O8S and a molecular weight of 657.75 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126052421
• Molecular Formula: C35H35N3O8S
• Molecular Weight: 657.75 g/mol
• Exact Mass: 657.21
• IUPAC Name: propan-2-yl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-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/c4ccc(OCc5ccc([N+](=O)[O-])cc5)c(OCC)c4)c(=O)n32)cc1
• InChI: InChI=1S/C35H35N3O8S/c1-6-43-27-15-11-25(12-16-27)32-31(34(40)46-21(3)4)22(5)36-35-37(32)33(39)30(47-35)19-24-10-17-28(29(18-24)44-7-2)45-20-23-8-13-26(14-9-23)38(41)42/h8-19,21,32H,6-7,20H2,1-5H3/b30-19+/t32-/m1/s1
• InChIKey: QTALILDVNLBMAD-GSTVVXAASA-N
• XLogP: 5.47
• TPSA: 131.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.75
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of propan-2-yl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126052421) is propan-2-yl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-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/c4ccc(OCc5ccc([N+](=O)[O-])cc5)c(OCC)c4)c(=O)n32)cc1.

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

The InChIKey is QTALILDVNLBMAD-GSTVVXAASA-N. The full InChI is InChI=1S/C35H35N3O8S/c1-6-43-27-15-11-25(12-16-27)32-31(34(40)46-21(3)4)22(5)36-35-37(32)33(39)30(47-35)19-24-10-17-28(29(18-24)44-7-2)45-20-23-8-13-26(14-9-23)38(41)42/h8-19,21,32H,6-7,20H2,1-5H3/b30-19+/t32-/m1/s1.

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

propan-2-yl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 657.75 g/mol, XLogP of 5.47, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126052421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).