ethyl (5S)-2-[[5-chloro-2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H24Cl2N2O6S2 — CID 129444050

About ethyl (5S)-2-[[5-chloro-2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-2-[[5-chloro-2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129444050) has the molecular formula C30H24Cl2N2O6S2 and a molecular weight of 643.57 g/mol. Its IUPAC name is ethyl (5S)-2-[[5-chloro-2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[[5-chloro-2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129444050
• Molecular Formula: C30H24Cl2N2O6S2
• Molecular Weight: 643.57 g/mol
• Exact Mass: 642.05
• IUPAC Name: ethyl (5S)-2-[[5-chloro-2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)ccc3OS(=O)(=O)c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H24Cl2N2O6S2/c1-4-39-29(36)26-18(3)33-30-34(27(26)19-7-9-21(31)10-8-19)28(35)25(41-30)16-20-15-22(32)11-14-24(20)40-42(37,38)23-12-5-17(2)6-13-23/h5-16,27H,4H2,1-3H3/t27-/m0/s1
• InChIKey: RANKLQCDUIIMQJ-MHZLTWQESA-N
• XLogP: 5.18
• TPSA: 104.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-[[5-chloro-2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-2-[[5-chloro-2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129444050) is ethyl (5S)-2-[[5-chloro-2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-2-[[5-chloro-2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)ccc3OS(=O)(=O)c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is RANKLQCDUIIMQJ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H24Cl2N2O6S2/c1-4-39-29(36)26-18(3)33-30-34(27(26)19-7-9-21(31)10-8-19)28(35)25(41-30)16-20-15-22(32)11-14-24(20)40-42(37,38)23-12-5-17(2)6-13-23/h5-16,27H,4H2,1-3H3/t27-/m0/s1.

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

ethyl (5S)-2-[[5-chloro-2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 643.57 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[[5-chloro-2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129444050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).