ethyl (2E,5S)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H26ClN3O6S2 — CID 99676701

About ethyl (2E,5S)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99676701) has the molecular formula C31H26ClN3O6S2 and a molecular weight of 636.15 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99676701
• Molecular Formula: C31H26ClN3O6S2
• Molecular Weight: 636.15 g/mol
• Exact Mass: 635.10
• IUPAC Name: ethyl (2E,5S)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-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(Sc4ccc(Cl)cc4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C31H26ClN3O6S2/c1-4-40-22-11-7-20(8-12-22)28-27(30(37)41-5-2)18(3)33-31-34(28)29(36)26(43-31)17-19-6-15-25(24(16-19)35(38)39)42-23-13-9-21(32)10-14-23/h6-17,28H,4-5H2,1-3H3/b26-17+/t28-/m0/s1
• InChIKey: NZFWINXEEICSKK-RGFRMHDHSA-N
• XLogP: 5.91
• TPSA: 113.03 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.15
LogP ≤ 5	5.91
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 (2E,5S)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99676701) is ethyl (2E,5S)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-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(Sc4ccc(Cl)cc4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC)cc1.

What is the InChIKey of ethyl (2E,5S)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NZFWINXEEICSKK-RGFRMHDHSA-N. The full InChI is InChI=1S/C31H26ClN3O6S2/c1-4-40-22-11-7-20(8-12-22)28-27(30(37)41-5-2)18(3)33-31-34(28)29(36)26(43-31)17-19-6-15-25(24(16-19)35(38)39)42-23-13-9-21(32)10-14-23/h6-17,28H,4-5H2,1-3H3/b26-17+/t28-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 636.15 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99676701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).