(2E)-2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)acetaldehyde

C9H9NOS — CID 45077758

IUPAC(2E)-2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)acetaldehyde
SMILESO=C/C=S1/CNc2ccccc21
InChIInChI=1S/C9H9NOS/c11-5-6-12-7-10-8-3-1-2-4-9(8)12/h1-6,10H,7H2
InChIKeyKFZJLYPBAXBPHY-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.70
Rot. Bonds1

About (2E)-2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)acetaldehyde

(2E)-2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)acetaldehyde (PubChem CID 45077758) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is (2E)-2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)acetaldehyde.

Molecular Properties

Compound Name(2E)-2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)acetaldehyde
PubChem CID45077758
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name(2E)-2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)acetaldehyde
SMILESO=C/C=S1/CNc2ccccc21
InChIInChI=1S/C9H9NOS/c11-5-6-12-7-10-8-3-1-2-4-9(8)12/h1-6,10H,7H2
InChIKeyKFZJLYPBAXBPHY-UHFFFAOYSA-N
XLogP1.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2E)-2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 69117879
CID 69117879
CID 172778085
CID 172778085
1-imino-2,3-dihydro-1,3-benzothiazole
CID 130727341
2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)propanedinitrile
CID 45077756
2-methyl-3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide
CID 75525900
3-methyl-2,3-dihydro-1H-quinolin-4-one
CID 14714861
2,3-dihydro-1H-indole;N-methylformamide;propane
CID 170578965
molecular hydrogen;1,2,3,4-tetrahydroquinoxaline
CID 143824741
1,2,3,4,5,6-hexahydro-1,6-benzodiazocine
CID 2771763
(1S,3R)-1lambda4,3lambda4-benzodithiole 1,3-dioxide
CID 11891924
1,2,3,4-tetrahydro-1,5-naphthyridine-3-carbaldehyde
CID 158019694
2-(2,3-dihydro-1H-indol-3-yl)-2-oxoacetaldehyde;hydrobromide
CID 174877397

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)acetaldehyde?
The IUPAC name of (2E)-2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)acetaldehyde (CID 45077758) is (2E)-2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)acetaldehyde.
What is the SMILES notation for (2E)-2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)acetaldehyde?
The canonical SMILES for (2E)-2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)acetaldehyde is O=C/C=S1/CNc2ccccc21.
What is the InChIKey of (2E)-2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)acetaldehyde?
The InChIKey is KFZJLYPBAXBPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c11-5-6-12-7-10-8-3-1-2-4-9(8)12/h1-6,10H,7H2.
What are the key properties of (2E)-2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)acetaldehyde?
(2E)-2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)acetaldehyde has a molecular weight of 179.24 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)acetaldehyde is sourced from PubChem (CID 45077758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).