[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

C30H29ClN2O10S — CID 71966825

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 71966825) has the molecular formula C30H29ClN2O10S and a molecular weight of 645.09 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
• PubChem CID: 71966825
• Molecular Formula: C30H29ClN2O10S
• Molecular Weight: 645.09 g/mol
• Exact Mass: 644.12
• IUPAC Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC(SC2=NC(=Cc3ccccc3Cl)C(=O)N2c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C30H29ClN2O10S/c1-16(34)39-15-24-25(40-17(2)35)26(41-18(3)36)27(42-19(4)37)29(43-24)44-30-32-23(14-20-10-8-9-13-22(20)31)28(38)33(30)21-11-6-5-7-12-21/h5-14,24-27,29H,15H2,1-4H3/t24-,25-,26+,27-,29?/m1/s1
• InChIKey: HDGBXANHZLEJQJ-YCCWVAGXSA-N
• XLogP: 3.90
• TPSA: 147.10 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.09
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (CID 71966825) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(SC2=NC(=Cc3ccccc3Cl)C(=O)N2c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?

The InChIKey is HDGBXANHZLEJQJ-YCCWVAGXSA-N. The full InChI is InChI=1S/C30H29ClN2O10S/c1-16(34)39-15-24-25(40-17(2)35)26(41-18(3)36)27(42-19(4)37)29(43-24)44-30-32-23(14-20-10-8-9-13-22(20)31)28(38)33(30)21-11-6-5-7-12-21/h5-14,24-27,29H,15H2,1-4H3/t24-,25-,26+,27-,29?/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 645.09 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 71966825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).