4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carbaldehyde

C4H3NO2S2 — CID 57105420

IUPAC4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carbaldehyde
SMILESO=Cn1c(O)csc1=S
InChIInChI=1S/C4H3NO2S2/c6-2-5-3(7)1-9-4(5)8/h1-2,7H
InChIKeyYTKOFZCOZCMYGS-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.02
Rot. Bonds1

About 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carbaldehyde

4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carbaldehyde (PubChem CID 57105420) has the molecular formula C4H3NO2S2 and a molecular weight of 161.21 g/mol. Its IUPAC name is 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carbaldehyde
PubChem CID57105420
Molecular FormulaC4H3NO2S2
Molecular Weight161.21 g/mol
Exact Mass160.96
IUPAC Name4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carbaldehyde
SMILESO=Cn1c(O)csc1=S
InChIInChI=1S/C4H3NO2S2/c6-2-5-3(7)1-9-4(5)8/h1-2,7H
InChIKeyYTKOFZCOZCMYGS-UHFFFAOYSA-N
XLogP1.02
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione
CID 57310109
(4-Hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)methyl formate
CID 123502449

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carbaldehyde?
The IUPAC name of 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carbaldehyde (CID 57105420) is 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carbaldehyde.
What is the SMILES notation for 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carbaldehyde?
The canonical SMILES for 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carbaldehyde is O=Cn1c(O)csc1=S.
What is the InChIKey of 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carbaldehyde?
The InChIKey is YTKOFZCOZCMYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2S2/c6-2-5-3(7)1-9-4(5)8/h1-2,7H.
What are the key properties of 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carbaldehyde?
4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carbaldehyde has a molecular weight of 161.21 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-sulfanylidene-1,3-thiazole-3-carbaldehyde is sourced from PubChem (CID 57105420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).