2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile

C21H14N2OS — CID 4815920

IUPAC2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
SMILESCOc1ccc2cc(C=C(C#N)c3nc4ccccc4s3)ccc2c1
InChIInChI=1S/C21H14N2OS/c1-24-18-9-8-15-10-14(6-7-16(15)12-18)11-17(13-22)21-23-19-4-2-3-5-20(19)25-21/h2-12H,1H3
InChIKeyDNKNXYCBOSLAMK-UHFFFAOYSA-N
MW342.42 g/mol
LogP5.52
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile (PubChem CID 4815920) has the molecular formula C21H14N2OS and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
PubChem CID4815920
Molecular FormulaC21H14N2OS
Molecular Weight342.42 g/mol
Exact Mass342.08
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
SMILESCOc1ccc2cc(C=C(C#N)c3nc4ccccc4s3)ccc2c1
InChIInChI=1S/C21H14N2OS/c1-24-18-9-8-15-10-14(6-7-16(15)12-18)11-17(13-22)21-23-19-4-2-3-5-20(19)25-21/h2-12H,1H3
InChIKeyDNKNXYCBOSLAMK-UHFFFAOYSA-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

(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92861139
2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 3156923
[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-methoxybenzoate
CID 4637256
2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2789971
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
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
(E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile
CID 6033419
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
CID 17385722
(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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile (CID 4815920) is 2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile is COc1ccc2cc(C=C(C#N)c3nc4ccccc4s3)ccc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile?
The InChIKey is DNKNXYCBOSLAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2OS/c1-24-18-9-8-15-10-14(6-7-16(15)12-18)11-17(13-22)21-23-19-4-2-3-5-20(19)25-21/h2-12H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile?
2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-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 2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 4815920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).