2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)propanedinitrile

C10H7N3S — CID 45077756

IUPAC2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)propanedinitrile
SMILESN#CC(C#N)=S1CNc2ccccc21
InChIInChI=1S/C10H7N3S/c11-5-8(6-12)14-7-13-9-3-1-2-4-10(9)14/h1-4,13H,7H2
InChIKeyBCLNCMXRLDZGNZ-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.92
Rot. Bonds

About 2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)propanedinitrile

2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)propanedinitrile (PubChem CID 45077756) has the molecular formula C10H7N3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)propanedinitrile
PubChem CID45077756
Molecular FormulaC10H7N3S
Molecular Weight201.25 g/mol
Exact Mass201.04
IUPAC Name2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)propanedinitrile
SMILESN#CC(C#N)=S1CNc2ccccc21
InChIInChI=1S/C10H7N3S/c11-5-8(6-12)14-7-13-9-3-1-2-4-10(9)14/h1-4,13H,7H2
InChIKeyBCLNCMXRLDZGNZ-UHFFFAOYSA-N
XLogP1.92
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 172778085
CID 172778085
CID 69117879
CID 69117879
1-imino-2,3-dihydro-1,3-benzothiazole
CID 130727341
(2E)-2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)acetaldehyde
CID 45077758
1,2,3,4-tetrahydroquinoxaline-2-carbonitrile
CID 69166639
(2E)-2-(3-oxo-1H-indol-2-ylidene)-2-phenylacetonitrile
CID 6210968
2-methyl-3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide
CID 75525900
11,11-dioxo-5,6-dihydrobenzo[b][1,4]benzothiazepine-2-carbonitrile
CID 145422932
molecular hydrogen;1,2,3,4-tetrahydroquinoxaline
CID 143824741
1,2,3,4,5,6-hexahydro-1,6-benzodiazocine
CID 2771763
disodium;5,10-dihydrophenazine;hydride
CID 173242868
2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-methylphenyl)acetonitrile
CID 70532653

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)propanedinitrile?
The IUPAC name of 2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)propanedinitrile (CID 45077756) is 2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)propanedinitrile is N#CC(C#N)=S1CNc2ccccc21.
What is the InChIKey of 2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)propanedinitrile?
The InChIKey is BCLNCMXRLDZGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3S/c11-5-8(6-12)14-7-13-9-3-1-2-4-10(9)14/h1-4,13H,7H2.
What are the key properties of 2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)propanedinitrile?
2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)propanedinitrile has a molecular weight of 201.25 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)propanedinitrile is sourced from PubChem (CID 45077756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).