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

C37H28N4O7S3 — CID 126001664

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

ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-2-[[1-(3-nitrophenyl)sulfonylindol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126001664) has the molecular formula C37H28N4O7S3 and a molecular weight of 736.85 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-2-[[1-(3-nitrophenyl)sulfonylindol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-2-[[1-(3-nitrophenyl)sulfonylindol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126001664
• Molecular Formula: C37H28N4O7S3
• Molecular Weight: 736.85 g/mol
• Exact Mass: 736.11
• IUPAC Name: ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-2-[[1-(3-nitrophenyl)sulfonylindol-3-yl]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\c3cn(S(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C37H28N4O7S3/c1-3-48-36(43)32-33(23-10-5-4-6-11-23)38-37-40(34(32)24-16-18-27(49-2)19-17-24)35(42)31(50-37)20-25-22-39(30-15-8-7-14-29(25)30)51(46,47)28-13-9-12-26(21-28)41(44)45/h4-22,34H,3H2,1-2H3/b31-20-/t34-/m1/s1
• InChIKey: KZJUUBCTPJRONI-JBVGNYNVSA-N
• XLogP: 5.76
• TPSA: 142.87 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.85
LogP ≤ 5	5.76
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,5R)-5-(4-methylsulfanylphenyl)-2-[[1-(3-nitrophenyl)sulfonylindol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-2-[[1-(3-nitrophenyl)sulfonylindol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126001664) is ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-2-[[1-(3-nitrophenyl)sulfonylindol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-2-[[1-(3-nitrophenyl)sulfonylindol-3-yl]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\c3cn(S(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(SC)cc1.

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

The InChIKey is KZJUUBCTPJRONI-JBVGNYNVSA-N. The full InChI is InChI=1S/C37H28N4O7S3/c1-3-48-36(43)32-33(23-10-5-4-6-11-23)38-37-40(34(32)24-16-18-27(49-2)19-17-24)35(42)31(50-37)20-25-22-39(30-15-8-7-14-29(25)30)51(46,47)28-13-9-12-26(21-28)41(44)45/h4-22,34H,3H2,1-2H3/b31-20-/t34-/m1/s1.

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

ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-2-[[1-(3-nitrophenyl)sulfonylindol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 736.85 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-2-[[1-(3-nitrophenyl)sulfonylindol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126001664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).