(2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile

C12H8N4S — CID 7712777

IUPAC(2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile
SMILES[H]/N=C(\CC#N)[C@@H](C#N)c1nc2ccccc2s1
InChIInChI=1S/C12H8N4S/c13-6-5-9(15)8(7-14)12-16-10-3-1-2-4-11(10)17-12/h1-4,8,15H,5H2/b15-9+/t8-/m1/s1
InChIKeyDUJSJSJVWVIGDV-CCMDUDBRSA-N
MW240.29 g/mol
LogP2.84
Rot. Bonds3

About (2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile

(2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile (PubChem CID 7712777) has the molecular formula C12H8N4S and a molecular weight of 240.29 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile
PubChem CID7712777
Molecular FormulaC12H8N4S
Molecular Weight240.29 g/mol
Exact Mass240.05
IUPAC Name(2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile
SMILES[H]/N=C(\CC#N)[C@@H](C#N)c1nc2ccccc2s1
InChIInChI=1S/C12H8N4S/c13-6-5-9(15)8(7-14)12-16-10-3-1-2-4-11(10)17-12/h1-4,8,15H,5H2/b15-9+/t8-/m1/s1
InChIKeyDUJSJSJVWVIGDV-CCMDUDBRSA-N
XLogP2.84
TPSA84.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-3-oxobutanenitrile
CID 94199272
2-(1,3-benzothiazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 15323295
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-prop-2-ynylacetamide
CID 100683219
2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 40596091
methyl 4-[2-(1,3-benzothiazol-2-yl)-2-cyanoacetyl]benzoate
CID 75740175
2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile
CID 55162460
4-(2-aminophenyl)sulfanyl-2-(1,3-benzothiazol-2-yl)-3-oxobutanenitrile
CID 71732701
(2R)-2-(1,3-benzothiazol-2-yl)-2-cyano-N-pyridin-4-ylacetamide
CID 94817456
2-(1,3-benzothiazol-2-yl)-3-(4-chloro-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 47079389
2-(1,3-benzothiazol-2-yl)-2-nitroacetonitrile
CID 21327485
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2R,4R)-2-methyloxan-4-yl]-3-oxopropanenitrile
CID 97259268
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-3-oxopropanenitrile
CID 2112293

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile (CID 7712777) is (2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile is [H]/N=C(\CC#N)[C@@H](C#N)c1nc2ccccc2s1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile?
The InChIKey is DUJSJSJVWVIGDV-CCMDUDBRSA-N. The full InChI is InChI=1S/C12H8N4S/c13-6-5-9(15)8(7-14)12-16-10-3-1-2-4-11(10)17-12/h1-4,8,15H,5H2/b15-9+/t8-/m1/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile?
(2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile has a molecular weight of 240.29 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-yl)-3-iminopentanedinitrile is sourced from PubChem (CID 7712777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).