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

C33H30BrN3O10S2 — CID 46861658

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate (PubChem CID 46861658) has the molecular formula C33H30BrN3O10S2 and a molecular weight of 772.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate
• PubChem CID: 46861658
• Molecular Formula: C33H30BrN3O10S2
• Molecular Weight: 772.65 g/mol
• Exact Mass: 771.06
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](N2C(=O)S/C(=C\c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)C2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C33H30BrN3O10S2/c1-17(38)43-16-25-28(44-18(2)39)29(45-19(3)40)30(46-20(4)41)31(47-25)37-32(48)26(49-33(37)42)14-22-15-36(24-8-6-5-7-9-24)35-27(22)21-10-12-23(34)13-11-21/h5-15,25,28-31H,16H2,1-4H3/b26-14-/t25-,28-,29+,30-,31-/m1/s1
• InChIKey: BKGXBXPBYDEOQZ-VCKOCONSSA-N
• XLogP: 5.22
• TPSA: 152.56 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.65
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate (CID 46861658) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](N2C(=O)S/C(=C\c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)C2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is BKGXBXPBYDEOQZ-VCKOCONSSA-N. The full InChI is InChI=1S/C33H30BrN3O10S2/c1-17(38)43-16-25-28(44-18(2)39)29(45-19(3)40)30(46-20(4)41)31(47-25)37-32(48)26(49-33(37)42)14-22-15-36(24-8-6-5-7-9-24)35-27(22)21-10-12-23(34)13-11-21/h5-15,25,28-31H,16H2,1-4H3/b26-14-/t25-,28-,29+,30-,31-/m1/s1.

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate has a molecular weight of 772.65 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(5Z)-5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-oxo-4-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 46861658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).