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

C33H37N3O10S — CID 10604467

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SC2=N/C(=C\c3ccc(N(C)C)cc3)C(=O)N2c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H37N3O10S/c1-18-8-12-25(13-9-18)36-31(41)26(16-23-10-14-24(15-11-23)35(6)7)34-33(36)47-32-30(45-22(5)40)29(44-21(4)39)28(43-20(3)38)27(46-32)17-42-19(2)37/h8-16,27-30,32H,17H2,1-7H3/b26-16-/t27-,28-,29+,30-,32+/m1/s1
InChIKeyULMGLCQZNOLOLD-LDFSPEPFSA-N
MW667.74 g/mol
LogP3.62
Rot. Bonds9

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 10604467) has the molecular formula C33H37N3O10S and a molecular weight of 667.74 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
PubChem CID10604467
Molecular FormulaC33H37N3O10S
Molecular Weight667.74 g/mol
Exact Mass667.22
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SC2=N/C(=C\c3ccc(N(C)C)cc3)C(=O)N2c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H37N3O10S/c1-18-8-12-25(13-9-18)36-31(41)26(16-23-10-14-24(15-11-23)35(6)7)34-33(36)47-32-30(45-22(5)40)29(44-21(4)39)28(43-20(3)38)27(46-32)17-42-19(2)37/h8-16,27-30,32H,17H2,1-7H3/b26-16-/t27-,28-,29+,30-,32+/m1/s1
InChIKeyULMGLCQZNOLOLD-LDFSPEPFSA-N
XLogP3.62
TPSA150.34 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.74
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (CID 10604467) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-methylphenyl)-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)-4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-methylphenyl)-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(C)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)-4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is ULMGLCQZNOLOLD-LDFSPEPFSA-N. The full InChI is InChI=1S/C33H37N3O10S/c1-18-8-12-25(13-9-18)36-31(41)26(16-23-10-14-24(15-11-23)35(6)7)34-33(36)47-32-30(45-22(5)40)29(44-21(4)39)28(43-20(3)38)27(46-32)17-42-19(2)37/h8-16,27-30,32H,17H2,1-7H3/b26-16-/t27-,28-,29+,30-,32+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 667.74 g/mol, XLogP of 3.62, 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)-4-[[4-(dimethylamino)phenyl]methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 10604467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).