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

C33H31N3O9S — CID 5336182

About ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5336182) has the molecular formula C33H31N3O9S and a molecular weight of 645.69 g/mol. Its IUPAC name is ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5336182
• Molecular Formula: C33H31N3O9S
• Molecular Weight: 645.69 g/mol
• Exact Mass: 645.18
• IUPAC Name: ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C33H31N3O9S/c1-6-44-32(38)29-19(2)34-33-35(30(29)22-10-14-24(41-3)27(17-22)43-5)31(37)28(46-33)16-21-9-13-25(26(15-21)42-4)45-18-20-7-11-23(12-8-20)36(39)40/h7-17,30H,6,18H2,1-5H3/b28-16-
• InChIKey: BOJQBWIOQKYYMK-NTFVMDSBSA-N
• XLogP: 4.31
• TPSA: 140.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.69
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5336182) is ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)c(=O)n2C1c1ccc(OC)c(OC)c1.

What is the InChIKey of ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BOJQBWIOQKYYMK-NTFVMDSBSA-N. The full InChI is InChI=1S/C33H31N3O9S/c1-6-44-32(38)29-19(2)34-33-35(30(29)22-10-14-24(41-3)27(17-22)43-5)31(37)28(46-33)16-21-9-13-25(26(15-21)42-4)45-18-20-7-11-23(12-8-20)36(39)40/h7-17,30H,6,18H2,1-5H3/b28-16-.

What are the key properties of ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 645.69 g/mol, XLogP of 4.31, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5336182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).