(5Z)-5-benzylidene-2-sulfanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidin-4-one

C16H17NO6S2 — CID 56963724

IUPAC(5Z)-5-benzylidene-2-sulfanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccccc2)SC(=S)N1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H17NO6S2/c18-7-9-11(19)12(20)13(21)15(23-9)17-14(22)10(25-16(17)24)6-8-4-2-1-3-5-8/h1-6,9,11-13,15,18-21H,7H2/b10-6-/t9-,11+,12+,13-,15-/m1/s1
InChIKeyZCYBHXIIHMGYMO-YILAHSASSA-N
MW383.45 g/mol
LogP-0.31
Rot. Bonds3

About (5Z)-5-benzylidene-2-sulfanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidin-4-one

(5Z)-5-benzylidene-2-sulfanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidin-4-one (PubChem CID 56963724) has the molecular formula C16H17NO6S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is (5Z)-5-benzylidene-2-sulfanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-2-sulfanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidin-4-one
PubChem CID56963724
Molecular FormulaC16H17NO6S2
Molecular Weight383.45 g/mol
Exact Mass383.05
IUPAC Name(5Z)-5-benzylidene-2-sulfanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccccc2)SC(=S)N1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H17NO6S2/c18-7-9-11(19)12(20)13(21)15(23-9)17-14(22)10(25-16(17)24)6-8-4-2-1-3-5-8/h1-6,9,11-13,15,18-21H,7H2/b10-6-/t9-,11+,12+,13-,15-/m1/s1
InChIKeyZCYBHXIIHMGYMO-YILAHSASSA-N
XLogP-0.31
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5Z)-5-benzylidene-2-sulfanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(3E)-3-benzylidene-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-2-one
CID 11372502
(5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2244682
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
4-[(E)-benzylideneamino]-6-methyl-3-sulfanylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazin-5-one
CID 11235202
(5E)-5-(furan-2-ylmethylidene)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazolidine-2,4-dione
CID 177486443
(5Z)-3-amino-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1269456
(5E)-5-benzylidene-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380054
2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate
CID 2139008
(5Z)-5-benzylidene-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 89491435
2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazo[1,5-a]indole-1,3-dione
CID 102333379
1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one
CID 118450077
3-cyclohexyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4033615

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-2-sulfanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-benzylidene-2-sulfanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidin-4-one (CID 56963724) is (5Z)-5-benzylidene-2-sulfanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-2-sulfanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-benzylidene-2-sulfanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccccc2)SC(=S)N1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (5Z)-5-benzylidene-2-sulfanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidin-4-one?
The InChIKey is ZCYBHXIIHMGYMO-YILAHSASSA-N. The full InChI is InChI=1S/C16H17NO6S2/c18-7-9-11(19)12(20)13(21)15(23-9)17-14(22)10(25-16(17)24)6-8-4-2-1-3-5-8/h1-6,9,11-13,15,18-21H,7H2/b10-6-/t9-,11+,12+,13-,15-/m1/s1.
What are the key properties of (5Z)-5-benzylidene-2-sulfanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidin-4-one?
(5Z)-5-benzylidene-2-sulfanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidin-4-one has a molecular weight of 383.45 g/mol, XLogP of -0.31, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-2-sulfanylidene-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 56963724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).