[2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl] 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate

C10H8N2O5S4 — CID 123483379

IUPAC[2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl] 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate
SMILESO=C(Cn1c(O)csc1=S)OC(=O)Cn1c(O)csc1=S
InChIInChI=1S/C10H8N2O5S4/c13-5-3-20-9(18)11(5)1-7(15)17-8(16)2-12-6(14)4-21-10(12)19/h3-4,13-14H,1-2H2
InChIKeyPUBYCOPMYAXOGQ-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.05
Rot. Bonds4

About [2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl] 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate

[2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl] 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate (PubChem CID 123483379) has the molecular formula C10H8N2O5S4 and a molecular weight of 364.45 g/mol. Its IUPAC name is [2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl] 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate.

Molecular Properties

Compound Name[2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl] 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate
PubChem CID123483379
Molecular FormulaC10H8N2O5S4
Molecular Weight364.45 g/mol
Exact Mass363.93
IUPAC Name[2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl] 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate
SMILESO=C(Cn1c(O)csc1=S)OC(=O)Cn1c(O)csc1=S
InChIInChI=1S/C10H8N2O5S4/c13-5-3-20-9(18)11(5)1-7(15)17-8(16)2-12-6(14)4-21-10(12)19/h3-4,13-14H,1-2H2
InChIKeyPUBYCOPMYAXOGQ-UHFFFAOYSA-N
XLogP2.05
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate
CID 54082984

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl] 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate?
The IUPAC name of [2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl] 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate (CID 123483379) is [2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl] 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate.
What is the SMILES notation for [2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl] 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate?
The canonical SMILES for [2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl] 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate is O=C(Cn1c(O)csc1=S)OC(=O)Cn1c(O)csc1=S.
What is the InChIKey of [2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl] 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate?
The InChIKey is PUBYCOPMYAXOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5S4/c13-5-3-20-9(18)11(5)1-7(15)17-8(16)2-12-6(14)4-21-10(12)19/h3-4,13-14H,1-2H2.
What are the key properties of [2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl] 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate?
[2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl] 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate has a molecular weight of 364.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl] 2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetate is sourced from PubChem (CID 123483379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).