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

C22H22N2O2S — CID 3542321

IUPAC2-(1,3-benzothiazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
SMILESCCCOc1ccc(C=C(C#N)c2nc3ccccc3s2)c(OCCC)c1
InChIInChI=1S/C22H22N2O2S/c1-3-11-25-18-10-9-16(20(14-18)26-12-4-2)13-17(15-23)22-24-19-7-5-6-8-21(19)27-22/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyLXIRIODYADTCMS-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.94
Rot. Bonds8

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

2-(1,3-benzothiazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile (PubChem CID 3542321) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
PubChem CID3542321
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
SMILESCCCOc1ccc(C=C(C#N)c2nc3ccccc3s2)c(OCCC)c1
InChIInChI=1S/C22H22N2O2S/c1-3-11-25-18-10-9-16(20(14-18)26-12-4-2)13-17(15-23)22-24-19-7-5-6-8-21(19)27-22/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyLXIRIODYADTCMS-UHFFFAOYSA-N
XLogP5.94
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
CID 74766132
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
(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-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 6117315
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 3469156
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-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
CID 17385722
(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
(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-(2,4-dipropoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile (CID 3542321) is 2-(1,3-benzothiazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile is CCCOc1ccc(C=C(C#N)c2nc3ccccc3s2)c(OCCC)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile?
The InChIKey is LXIRIODYADTCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-3-11-25-18-10-9-16(20(14-18)26-12-4-2)13-17(15-23)22-24-19-7-5-6-8-21(19)27-22/h5-10,13-14H,3-4,11-12H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile?
2-(1,3-benzothiazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile has a molecular weight of 378.50 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 3542321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).