(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile

C19H17N3S — CID 50885766

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
SMILESCCN(C)c1ccc(/C=C(/C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H17N3S/c1-3-22(2)16-10-8-14(9-11-16)12-15(13-20)19-21-17-6-4-5-7-18(17)23-19/h4-12H,3H2,1-2H3/b15-12-
InChIKeyJLJBWBYLRJKALD-QINSGFPZSA-N
MW319.43 g/mol
LogP4.82
Rot. Bonds4

About (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile (PubChem CID 50885766) has the molecular formula C19H17N3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
PubChem CID50885766
Molecular FormulaC19H17N3S
Molecular Weight319.43 g/mol
Exact Mass319.11
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
SMILESCCN(C)c1ccc(/C=C(/C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H17N3S/c1-3-22(2)16-10-8-14(9-11-16)12-15(13-20)19-21-17-6-4-5-7-18(17)23-19/h4-12H,3H2,1-2H3/b15-12-
InChIKeyJLJBWBYLRJKALD-QINSGFPZSA-N
XLogP4.82
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 17365782
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5348790
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-bromo-4-(dimethylamino)phenyl]prop-2-enenitrile
CID 7448038
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
CID 17385722
4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline
CID 3626172
2-(1,3-benzothiazol-2-yl)-3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 2904010
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 75409599
2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 3469156
(E)-3-[4-(dimethylamino)phenyl]-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 6194020
2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 4815920

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile (CID 50885766) is (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile is CCN(C)c1ccc(/C=C(/C#N)c2nc3ccccc3s2)cc1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile?
The InChIKey is JLJBWBYLRJKALD-QINSGFPZSA-N. The full InChI is InChI=1S/C19H17N3S/c1-3-22(2)16-10-8-14(9-11-16)12-15(13-20)19-21-17-6-4-5-7-18(17)23-19/h4-12H,3H2,1-2H3/b15-12-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile has a molecular weight of 319.43 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile is sourced from PubChem (CID 50885766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).