2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile

C18H14N2OS — CID 3156923

IUPAC2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccccc3s2)ccc1C
InChIInChI=1S/C18H14N2OS/c1-12-7-8-13(10-16(12)21-2)9-14(11-19)18-20-15-5-3-4-6-17(15)22-18/h3-10H,1-2H3
InChIKeyMSBUOLPSJLQSEV-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.68
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile (PubChem CID 3156923) has the molecular formula C18H14N2OS and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
PubChem CID3156923
Molecular FormulaC18H14N2OS
Molecular Weight306.39 g/mol
Exact Mass306.08
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccccc3s2)ccc1C
InChIInChI=1S/C18H14N2OS/c1-12-7-8-13(10-16(12)21-2)9-14(11-19)18-20-15-5-3-4-6-17(15)22-18/h3-10H,1-2H3
InChIKeyMSBUOLPSJLQSEV-UHFFFAOYSA-N
XLogP4.68
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.68
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-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 4815920
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
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92861139
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 42335660
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 6117315
2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 4679244
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 7515504
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
CID 110532944
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile (CID 3156923) is 2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2nc3ccccc3s2)ccc1C.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile?
The InChIKey is MSBUOLPSJLQSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2OS/c1-12-7-8-13(10-16(12)21-2)9-14(11-19)18-20-15-5-3-4-6-17(15)22-18/h3-10H,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile?
2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile has a molecular weight of 306.39 g/mol, XLogP of 4.68, 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-(3-methoxy-4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 3156923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).