[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

C32H34ClN3O10S — CID 10604634

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 10604634) has the molecular formula C32H34ClN3O10S and a molecular weight of 688.16 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
• PubChem CID: 10604634
• Molecular Formula: C32H34ClN3O10S
• Molecular Weight: 688.16 g/mol
• Exact Mass: 687.17
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](SC2=N/C(=C\c3ccc(N(C)C)cc3)C(=O)N2c2ccc(Cl)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C32H34ClN3O10S/c1-17(37)42-16-26-27(43-18(2)38)28(44-19(3)39)29(45-20(4)40)31(46-26)47-32-34-25(15-21-7-11-23(12-8-21)35(5)6)30(41)36(32)24-13-9-22(33)10-14-24/h7-15,26-29,31H,16H2,1-6H3/b25-15-/t26-,27-,28+,29-,31+/m1/s1
• InChIKey: AYCKRLMJHKGQRG-ONQLOPSHSA-N
• XLogP: 3.97
• TPSA: 150.34 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.16
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (CID 10604634) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SC2=N/C(=C\c3ccc(N(C)C)cc3)C(=O)N2c2ccc(Cl)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is AYCKRLMJHKGQRG-ONQLOPSHSA-N. The full InChI is InChI=1S/C32H34ClN3O10S/c1-17(37)42-16-26-27(43-18(2)38)28(44-19(3)39)29(45-20(4)40)31(46-26)47-32-34-25(15-21-7-11-23(12-8-21)35(5)6)30(41)36(32)24-13-9-22(33)10-14-24/h7-15,26-29,31H,16H2,1-6H3/b25-15-/t26-,27-,28+,29-,31+/m1/s1.

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 688.16 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 10604634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).