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

C10H8N2O3S2 — CID 4757749

IUPAC3-[(3,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1N=Cc1ccc(O)c(O)c1
InChIInChI=1S/C10H8N2O3S2/c13-7-2-1-6(3-8(7)14)4-11-12-9(15)5-17-10(12)16/h1-4,13-14H,5H2
InChIKeyLXWGETOVRGGCFC-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.29
Rot. Bonds2

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

3-[(3,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4757749) has the molecular formula C10H8N2O3S2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(3,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4757749
Molecular FormulaC10H8N2O3S2
Molecular Weight268.32 g/mol
Exact Mass268.00
IUPAC Name3-[(3,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1N=Cc1ccc(O)c(O)c1
InChIInChI=1S/C10H8N2O3S2/c13-7-2-1-6(3-8(7)14)4-11-12-9(15)5-17-10(12)16/h1-4,13-14H,5H2
InChIKeyLXWGETOVRGGCFC-UHFFFAOYSA-N
XLogP1.29
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4757749) is 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1CSC(=S)N1N=Cc1ccc(O)c(O)c1.
What is the InChIKey of 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LXWGETOVRGGCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S2/c13-7-2-1-6(3-8(7)14)4-11-12-9(15)5-17-10(12)16/h1-4,13-14H,5H2.
What are the key properties of 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(3,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 268.32 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4757749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).