ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H25N3O7S — CID 124533708

About ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124533708) has the molecular formula C30H25N3O7S and a molecular weight of 571.61 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124533708
• Molecular Formula: C30H25N3O7S
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.14
• IUPAC Name: ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C30H25N3O7S/c1-4-40-29(35)25-26(18-11-7-5-8-12-18)31-30-32(27(25)19-13-9-6-10-14-19)28(34)24(41-30)16-20-15-22(38-2)23(39-3)17-21(20)33(36)37/h5-17,27H,4H2,1-3H3/b24-16-/t27-/m1/s1
• InChIKey: ZKLXMDAWUUYXSB-MZANGIHLSA-N
• XLogP: 3.86
• TPSA: 122.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	3.86
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 (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124533708) is ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccccc1.

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

The InChIKey is ZKLXMDAWUUYXSB-MZANGIHLSA-N. The full InChI is InChI=1S/C30H25N3O7S/c1-4-40-29(35)25-26(18-11-7-5-8-12-18)31-30-32(27(25)19-13-9-6-10-14-19)28(34)24(41-30)16-20-15-22(38-2)23(39-3)17-21(20)33(36)37/h5-17,27H,4H2,1-3H3/b24-16-/t27-/m1/s1.

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

ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 571.61 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124533708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).