(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile

C24H18N2OS — CID 75409599

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
SMILESCc1ccc(COc2ccc(/C=C(/C#N)c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C24H18N2OS/c1-17-6-8-19(9-7-17)16-27-21-12-10-18(11-13-21)14-20(15-25)24-26-22-4-2-3-5-23(22)28-24/h2-14H,16H2,1H3/b20-14-
InChIKeyFCIHMSAIVJTKHL-ZHZULCJRSA-N
MW382.49 g/mol
LogP6.25
Rot. Bonds5

About (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 75409599) has the molecular formula C24H18N2OS and a molecular weight of 382.49 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID75409599
Molecular FormulaC24H18N2OS
Molecular Weight382.49 g/mol
Exact Mass382.11
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
SMILESCc1ccc(COc2ccc(/C=C(/C#N)c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C24H18N2OS/c1-17-6-8-19(9-7-17)16-27-21-12-10-18(11-13-21)14-20(15-25)24-26-22-4-2-3-5-23(22)28-24/h2-14H,16H2,1H3/b20-14-
InChIKeyFCIHMSAIVJTKHL-ZHZULCJRSA-N
XLogP6.25
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 56.25
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-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 2904010
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
CID 17385722
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]prop-2-enenitrile
CID 110529758
(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-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 4815920
2-(1,3-benzothiazol-2-yl)-3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 20998227
(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-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
CID 50885766
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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile (CID 75409599) is (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile is Cc1ccc(COc2ccc(/C=C(/C#N)c3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is FCIHMSAIVJTKHL-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H18N2OS/c1-17-6-8-19(9-7-17)16-27-21-12-10-18(11-13-21)14-20(15-25)24-26-22-4-2-3-5-23(22)28-24/h2-14H,16H2,1H3/b20-14-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 382.49 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 75409599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).