2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde

C9H7NOS2 — CID 174646789

IUPAC2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde
SMILESO=CCn1c(=S)sc2ccccc21
InChIInChI=1S/C9H7NOS2/c11-6-5-10-7-3-1-2-4-8(7)13-9(10)12/h1-4,6H,5H2
InChIKeyURHOPFCLYJXJLI-UHFFFAOYSA-N
MW209.30 g/mol
LogP2.63
Rot. Bonds2

About 2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde

2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde (PubChem CID 174646789) has the molecular formula C9H7NOS2 and a molecular weight of 209.30 g/mol. Its IUPAC name is 2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde
PubChem CID174646789
Molecular FormulaC9H7NOS2
Molecular Weight209.30 g/mol
Exact Mass209.00
IUPAC Name2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde
SMILESO=CCn1c(=S)sc2ccccc21
InChIInChI=1S/C9H7NOS2/c11-6-5-10-7-3-1-2-4-8(7)13-9(10)12/h1-4,6H,5H2
InChIKeyURHOPFCLYJXJLI-UHFFFAOYSA-N
XLogP2.63
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1,3-benzothiazole-2-thione
CID 597606
3-[(E)-3-(hydroxyamino)prop-2-enyl]-1,3-benzothiazole-2-thione
CID 2223619
3-propyl-1,3-benzothiazole-2-thione
CID 12558451
3-[(2E,4E)-5-hydroxy-6-methylhepta-2,4,6-trienyl]-1,3-benzothiazole-2-thione
CID 142192849
3-[(4-hydroxyanilino)methyl]-1,3-benzothiazole-2-thione;dihydrochloride
CID 146050424
4-oxo-4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butanoic acid
CID 676859
3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione
CID 30245525
3-[(4-phenyldiazenylanilino)methyl]-1,3-benzothiazole-2-thione
CID 4593135
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzothiazole-2-thione
CID 26031352
4-amino-2-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135851128
2-(3-ethyl-2-oxobenzimidazol-1-yl)acetaldehyde
CID 58710654
3-[(4-hydroxy-3-methyl-5-prop-2-enylphenyl)methyl]-1,3-benzothiazole-2-thione
CID 19807509

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde?
The IUPAC name of 2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde (CID 174646789) is 2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde.
What is the SMILES notation for 2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde?
The canonical SMILES for 2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde is O=CCn1c(=S)sc2ccccc21.
What is the InChIKey of 2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde?
The InChIKey is URHOPFCLYJXJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS2/c11-6-5-10-7-3-1-2-4-8(7)13-9(10)12/h1-4,6H,5H2.
What are the key properties of 2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde?
2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde has a molecular weight of 209.30 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde is sourced from PubChem (CID 174646789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).