2-sulfanylidene-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one

C10H8N2O4S2 — CID 135691075

IUPAC2-sulfanylidene-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C10H8N2O4S2/c13-6-2-1-5(8(15)9(6)16)3-11-12-7(14)4-18-10(12)17/h1-3,13,15-16H,4H2/b11-3+
InChIKeyATNOETPPUJCYBV-QDEBKDIKSA-N
MW284.32 g/mol
LogP1.00
Rot. Bonds2

About 2-sulfanylidene-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one

2-sulfanylidene-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one (PubChem CID 135691075) has the molecular formula C10H8N2O4S2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-sulfanylidene-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
PubChem CID135691075
Molecular FormulaC10H8N2O4S2
Molecular Weight284.32 g/mol
Exact Mass283.99
IUPAC Name2-sulfanylidene-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C10H8N2O4S2/c13-6-2-1-5(8(15)9(6)16)3-11-12-7(14)4-18-10(12)17/h1-3,13,15-16H,4H2/b11-3+
InChIKeyATNOETPPUJCYBV-QDEBKDIKSA-N
XLogP1.00
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

o-Hydroxybenzylideneaminorhodanine
CID 97410
Rhodanine, 3-salicylideneamino-
CID 135473713
3-[(2-Hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 276646
3-[(E)-[(2-Hydroxy-3-methoxyphenyl)methylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135476836
3-[(1E)-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-azavinyl]-2-thioxo-1,3-thiazolidin-4-one
CID 135736469
(2,4-Trihydroxy-benzylidene-hydrazinocarbonylmethylsulfany l)acetic acid (2,3,4-trihydroxy-benzylidene)hydrazide
CID 135436442
2-Sulfanylidene-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 2392488
(e)-3-((4-Hydroxybenzylidene) amino)-2-thioxothiazolidin-4-one
CID 137120234
3-[(4-Hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2365765
3-[(2-Hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4684706
3-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135478873
N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide
CID 154635738

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one?
The IUPAC name of 2-sulfanylidene-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one (CID 135691075) is 2-sulfanylidene-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-sulfanylidene-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-sulfanylidene-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one is O=C1CSC(=S)N1/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 2-sulfanylidene-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one?
The InChIKey is ATNOETPPUJCYBV-QDEBKDIKSA-N. The full InChI is InChI=1S/C10H8N2O4S2/c13-6-2-1-5(8(15)9(6)16)3-11-12-7(14)4-18-10(12)17/h1-3,13,15-16H,4H2/b11-3+.
What are the key properties of 2-sulfanylidene-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one?
2-sulfanylidene-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one has a molecular weight of 284.32 g/mol, XLogP of 1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135691075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).