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

C30H24ClN3O9S2 — CID 99669340

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

ethyl (2Z,5S)-2-[[5-chloro-2-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99669340) has the molecular formula C30H24ClN3O9S2 and a molecular weight of 670.12 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[5-chloro-2-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[5-chloro-2-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99669340
• Molecular Formula: C30H24ClN3O9S2
• Molecular Weight: 670.12 g/mol
• Exact Mass: 669.06
• IUPAC Name: ethyl (2Z,5S)-2-[[5-chloro-2-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OS(=O)(=O)c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C30H24ClN3O9S2/c1-4-42-29(36)26-17(2)32-30-33(27(26)18-9-12-21(41-3)13-10-18)28(35)24(44-30)16-19-15-20(31)11-14-23(19)43-45(39,40)25-8-6-5-7-22(25)34(37)38/h5-16,27H,4H2,1-3H3/b24-16-/t27-/m0/s1
• InChIKey: KWIYGXVTUIJENL-QFDNUGPTSA-N
• XLogP: 4.14
• TPSA: 156.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.12
LogP ≤ 5	4.14
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[[5-chloro-2-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99669340) is ethyl (2Z,5S)-2-[[5-chloro-2-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[5-chloro-2-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OS(=O)(=O)c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is KWIYGXVTUIJENL-QFDNUGPTSA-N. The full InChI is InChI=1S/C30H24ClN3O9S2/c1-4-42-29(36)26-17(2)32-30-33(27(26)18-9-12-21(41-3)13-10-18)28(35)24(44-30)16-19-15-20(31)11-14-23(19)43-45(39,40)25-8-6-5-7-22(25)34(37)38/h5-16,27H,4H2,1-3H3/b24-16-/t27-/m0/s1.

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

ethyl (2Z,5S)-2-[[5-chloro-2-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 670.12 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[5-chloro-2-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99669340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).