(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile

C21H14N2OS — CID 6117315

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
SMILESCOc1ccc2ccccc2c1/C=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C21H14N2OS/c1-24-19-11-10-14-6-2-3-7-16(14)17(19)12-15(13-22)21-23-18-8-4-5-9-20(18)25-21/h2-12H,1H3/b15-12+
InChIKeyRAJHTVORRHMAIX-NTCAYCPXSA-N
MW342.42 g/mol
LogP5.52
Rot. Bonds3

About (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile (PubChem CID 6117315) has the molecular formula C21H14N2OS and a molecular weight of 342.42 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
PubChem CID6117315
Molecular FormulaC21H14N2OS
Molecular Weight342.42 g/mol
Exact Mass342.08
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
SMILESCOc1ccc2ccccc2c1/C=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C21H14N2OS/c1-24-19-11-10-14-6-2-3-7-16(14)17(19)12-15(13-22)21-23-18-8-4-5-9-20(18)25-21/h2-12H,1H3/b15-12+
InChIKeyRAJHTVORRHMAIX-NTCAYCPXSA-N
XLogP5.52
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 55.52
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-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2789971
2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 3469156
2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 4797184
2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 3156923
2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 4815920
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 7515504
2-(1,3-benzothiazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
(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
2-(1,3-benzothiazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
CID 3542321
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile
CID 936534

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile (CID 6117315) is (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile is COc1ccc2ccccc2c1/C=C(\C#N)c1nc2ccccc2s1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile?
The InChIKey is RAJHTVORRHMAIX-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H14N2OS/c1-24-19-11-10-14-6-2-3-7-16(14)17(19)12-15(13-22)21-23-18-8-4-5-9-20(18)25-21/h2-12H,1H3/b15-12+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile has a molecular weight of 342.42 g/mol, XLogP of 5.52, 3 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-(2-methoxynaphthalen-1-yl)prop-2-enenitrile is sourced from PubChem (CID 6117315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).