(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile

C15H8BrN3S — CID 54613680

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccncc1Br)c1nc2ccccc2s1
InChIInChI=1S/C15H8BrN3S/c16-12-9-18-6-5-10(12)7-11(8-17)15-19-13-3-1-2-4-14(13)20-15/h1-7,9H/b11-7+
InChIKeyZXRFIJADHSGTOY-YRNVUSSQSA-N
MW342.22 g/mol
LogP4.52
Rot. Bonds2

About (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile (PubChem CID 54613680) has the molecular formula C15H8BrN3S and a molecular weight of 342.22 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile
PubChem CID54613680
Molecular FormulaC15H8BrN3S
Molecular Weight342.22 g/mol
Exact Mass340.96
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccncc1Br)c1nc2ccccc2s1
InChIInChI=1S/C15H8BrN3S/c16-12-9-18-6-5-10(12)7-11(8-17)15-19-13-3-1-2-4-14(13)20-15/h1-7,9H/b11-7+
InChIKeyZXRFIJADHSGTOY-YRNVUSSQSA-N
XLogP4.52
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 54.52
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-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile
CID 2789974
2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3125365
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 7515504
(E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile
CID 135900968
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 7448091
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 7791432
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
(E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile
CID 139315217
(E)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile
CID 6210745
(Z)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile
CID 75124122
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-bromo-4-(dimethylamino)phenyl]prop-2-enenitrile
CID 7448038

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile (CID 54613680) is (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile is N#C/C(=C\c1ccncc1Br)c1nc2ccccc2s1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile?
The InChIKey is ZXRFIJADHSGTOY-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H8BrN3S/c16-12-9-18-6-5-10(12)7-11(8-17)15-19-13-3-1-2-4-14(13)20-15/h1-7,9H/b11-7+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile has a molecular weight of 342.22 g/mol, XLogP of 4.52, 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-(3-bromo-4-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 54613680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).