N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]oxan-3-yl]acetamide

C25H26N2O9S2 — CID 54164222

IUPACN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]oxan-3-yl]acetamide
SMILESCOc1cc(C=C2SC(=S)N(c3ccc(O)cc3)C2=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C25H26N2O9S2/c1-12(29)26-20-22(32)21(31)18(11-28)36-24(20)35-16-8-3-13(9-17(16)34-2)10-19-23(33)27(25(37)38-19)14-4-6-15(30)7-5-14/h3-10,18,20-22,24,28,30-32H,11H2,1-2H3,(H,26,29)/t18-,20-,21-,22-,24-/m1/s1
InChIKeyOQNGYZAJICOFMU-KAQSZFGASA-N
MW562.62 g/mol
LogP1.13
Rot. Bonds7

About N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]oxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]oxan-3-yl]acetamide (PubChem CID 54164222) has the molecular formula C25H26N2O9S2 and a molecular weight of 562.62 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]oxan-3-yl]acetamide
PubChem CID54164222
Molecular FormulaC25H26N2O9S2
Molecular Weight562.62 g/mol
Exact Mass562.11
IUPAC NameN-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]oxan-3-yl]acetamide
SMILESCOc1cc(C=C2SC(=S)N(c3ccc(O)cc3)C2=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C25H26N2O9S2/c1-12(29)26-20-22(32)21(31)18(11-28)36-24(20)35-16-8-3-13(9-17(16)34-2)10-19-23(33)27(25(37)38-19)14-4-6-15(30)7-5-14/h3-10,18,20-22,24,28,30-32H,11H2,1-2H3,(H,26,29)/t18-,20-,21-,22-,24-/m1/s1
InChIKeyOQNGYZAJICOFMU-KAQSZFGASA-N
XLogP1.13
TPSA158.02 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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 N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]oxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]oxan-3-yl]acetamide
CID 124775962
methyl (E)-3-[4-[(2S,3R,4S,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 124839962
N-[(2S,3S,4S,5S,6S)-2-(4-acetyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 51435535
methyl 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 102536800
2-[4-[(E)-[3-(4-acetamidophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 43863118
5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377003
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3865637
N-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 24748007
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1416350
3-(4-bromophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3095842
4-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2769892
(5Z)-3-(4-ethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528379

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]oxan-3-yl]acetamide (CID 54164222) is N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]oxan-3-yl]acetamide is COc1cc(C=C2SC(=S)N(c3ccc(O)cc3)C2=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]oxan-3-yl]acetamide?
The InChIKey is OQNGYZAJICOFMU-KAQSZFGASA-N. The full InChI is InChI=1S/C25H26N2O9S2/c1-12(29)26-20-22(32)21(31)18(11-28)36-24(20)35-16-8-3-13(9-17(16)34-2)10-19-23(33)27(25(37)38-19)14-4-6-15(30)7-5-14/h3-10,18,20-22,24,28,30-32H,11H2,1-2H3,(H,26,29)/t18-,20-,21-,22-,24-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]oxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]oxan-3-yl]acetamide has a molecular weight of 562.62 g/mol, XLogP of 1.13, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[[3-(4-hydroxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 54164222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).