[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate

C24H24N2O12S2 — CID 125028808

About [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate (PubChem CID 125028808) has the molecular formula C24H24N2O12S2 and a molecular weight of 596.59 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate
• PubChem CID: 125028808
• Molecular Formula: C24H24N2O12S2
• Molecular Weight: 596.59 g/mol
• Exact Mass: 596.08
• IUPAC Name: [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](N2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)SC2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C24H24N2O12S2/c1-11(27)34-10-17-19(35-12(2)28)20(36-13(3)29)21(37-14(4)30)23(38-17)25-22(31)18(40-24(25)39)9-15-5-7-16(8-6-15)26(32)33/h5-9,17,19-21,23H,10H2,1-4H3/b18-9+/t17-,19+,20-,21+,23-/m0/s1
• InChIKey: PIFZLLZQOSVACN-JSWGAGIDSA-N
• XLogP: 1.88
• TPSA: 177.88 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.59
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate (CID 125028808) is [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](N2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)SC2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate?

The InChIKey is PIFZLLZQOSVACN-JSWGAGIDSA-N. The full InChI is InChI=1S/C24H24N2O12S2/c1-11(27)34-10-17-19(35-12(2)28)20(36-13(3)29)21(37-14(4)30)23(38-17)25-22(31)18(40-24(25)39)9-15-5-7-16(8-6-15)26(32)33/h5-9,17,19-21,23H,10H2,1-4H3/b18-9+/t17-,19+,20-,21+,23-/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate?

[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate has a molecular weight of 596.59 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 125028808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).