(2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile

C19H24N3OS+ — CID 9460637

IUPAC(2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
SMILESCN1/C(=C(\C#N)C(=O)C[NH+]2CCCCCCC2)Sc2ccccc21
InChIInChI=1S/C19H23N3OS/c1-21-16-9-5-6-10-18(16)24-19(21)15(13-20)17(23)14-22-11-7-3-2-4-8-12-22/h5-6,9-10H,2-4,7-8,11-12,14H2,1H3/p+1/b19-15-
InChIKeyKCCIEJUHDAVOFR-CYVLTUHYSA-O
MW342.49 g/mol
LogP2.38
Rot. Bonds3

About (2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile

(2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile (PubChem CID 9460637) has the molecular formula C19H24N3OS+ and a molecular weight of 342.49 g/mol. Its IUPAC name is (2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
PubChem CID9460637
Molecular FormulaC19H24N3OS+
Molecular Weight342.49 g/mol
Exact Mass342.16
IUPAC Name(2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
SMILESCN1/C(=C(\C#N)C(=O)C[NH+]2CCCCCCC2)Sc2ccccc21
InChIInChI=1S/C19H23N3OS/c1-21-16-9-5-6-10-18(16)24-19(21)15(13-20)17(23)14-22-11-7-3-2-4-8-12-22/h5-6,9-10H,2-4,7-8,11-12,14H2,1H3/p+1/b19-15-
InChIKeyKCCIEJUHDAVOFR-CYVLTUHYSA-O
XLogP2.38
TPSA48.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxo-4-piperidin-1-ium-1-ylbutanenitrile
CID 9249700
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile
CID 18775966
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]-3-oxobutanenitrile
CID 167921735
2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanenitrile
CID 4806417
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 3-phenylpropanoate
CID 7432695
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-phenylsulfanylacetate
CID 7434475
(2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 7434169
1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone
CID 6955810
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 4806408
4-(1-ethylbenzimidazol-2-yl)sulfanyl-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 4806363
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate
CID 7533377
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 1,3-benzothiazole-6-carboxylate
CID 7531970

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
The IUPAC name of (2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile (CID 9460637) is (2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile.
What is the SMILES notation for (2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
The canonical SMILES for (2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile is CN1/C(=C(\C#N)C(=O)C[NH+]2CCCCCCC2)Sc2ccccc21.
What is the InChIKey of (2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
The InChIKey is KCCIEJUHDAVOFR-CYVLTUHYSA-O. The full InChI is InChI=1S/C19H23N3OS/c1-21-16-9-5-6-10-18(16)24-19(21)15(13-20)17(23)14-22-11-7-3-2-4-8-12-22/h5-6,9-10H,2-4,7-8,11-12,14H2,1H3/p+1/b19-15-.
What are the key properties of (2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile?
(2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile has a molecular weight of 342.49 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(azocan-1-ium-1-yl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile is sourced from PubChem (CID 9460637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).