ethyl (2E,5S)-5-(4-methylsulfanylphenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H25N5O5S3 — CID 126107753

About ethyl (2E,5S)-5-(4-methylsulfanylphenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(4-methylsulfanylphenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126107753) has the molecular formula C33H25N5O5S3 and a molecular weight of 667.79 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(4-methylsulfanylphenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(4-methylsulfanylphenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126107753
• Molecular Formula: C33H25N5O5S3
• Molecular Weight: 667.79 g/mol
• Exact Mass: 667.10
• IUPAC Name: ethyl (2E,5S)-5-(4-methylsulfanylphenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C33H25N5O5S3/c1-3-43-31(40)27-28(21-8-5-4-6-9-21)36-33-37(29(27)22-11-13-23(44-2)14-12-22)30(39)26(46-33)19-20-10-15-25(24(18-20)38(41)42)45-32-34-16-7-17-35-32/h4-19,29H,3H2,1-2H3/b26-19+/t29-/m0/s1
• InChIKey: XPDYIULRJYGDMZ-HMXFMCBNSA-N
• XLogP: 5.51
• TPSA: 129.58 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.79
LogP ≤ 5	5.51
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 (2E,5S)-5-(4-methylsulfanylphenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(4-methylsulfanylphenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126107753) is ethyl (2E,5S)-5-(4-methylsulfanylphenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(4-methylsulfanylphenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(4-methylsulfanylphenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(SC)cc1.

What is the InChIKey of ethyl (2E,5S)-5-(4-methylsulfanylphenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XPDYIULRJYGDMZ-HMXFMCBNSA-N. The full InChI is InChI=1S/C33H25N5O5S3/c1-3-43-31(40)27-28(21-8-5-4-6-9-21)36-33-37(29(27)22-11-13-23(44-2)14-12-22)30(39)26(46-33)19-20-10-15-25(24(18-20)38(41)42)45-32-34-16-7-17-35-32/h4-19,29H,3H2,1-2H3/b26-19+/t29-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(4-methylsulfanylphenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-(4-methylsulfanylphenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 667.79 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(4-methylsulfanylphenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126107753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).