(E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile

C19H11N3S — CID 6033419

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc2cccnc2c1)c1nc2ccccc2s1
InChIInChI=1S/C19H11N3S/c20-12-15(19-22-16-5-1-2-6-18(16)23-19)10-13-7-8-14-4-3-9-21-17(14)11-13/h1-11H/b15-10+
InChIKeyPSLJWCJRUPVWPD-XNTDXEJSSA-N
MW313.39 g/mol
LogP4.91
Rot. Bonds2

About (E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile (PubChem CID 6033419) has the molecular formula C19H11N3S and a molecular weight of 313.39 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile
PubChem CID6033419
Molecular FormulaC19H11N3S
Molecular Weight313.39 g/mol
Exact Mass313.07
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc2cccnc2c1)c1nc2ccccc2s1
InChIInChI=1S/C19H11N3S/c20-12-15(19-22-16-5-1-2-6-18(16)23-19)10-13-7-8-14-4-3-9-21-17(14)11-13/h1-11H/b15-10+
InChIKeyPSLJWCJRUPVWPD-XNTDXEJSSA-N
XLogP4.91
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 4815920
2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 3156923
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5348790
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile
CID 2789974
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 17365782
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92861139
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-bromo-4-(dimethylamino)phenyl]prop-2-enenitrile
CID 7448038
2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 3469156
(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile
CID 21205156
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
CID 17385722

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile (CID 6033419) is (E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile is N#C/C(=C\c1ccc2cccnc2c1)c1nc2ccccc2s1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile?
The InChIKey is PSLJWCJRUPVWPD-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H11N3S/c20-12-15(19-22-16-5-1-2-6-18(16)23-19)10-13-7-8-14-4-3-9-21-17(14)11-13/h1-11H/b15-10+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile has a molecular weight of 313.39 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile is sourced from PubChem (CID 6033419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).