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

C22H13ClN2OS — CID 75409581

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenoxy)phenyl]prop-2-enenitrile
SMILESN#C/C(=C/c1cccc(Oc2ccc(Cl)cc2)c1)c1nc2ccccc2s1
InChIInChI=1S/C22H13ClN2OS/c23-17-8-10-18(11-9-17)26-19-5-3-4-15(13-19)12-16(14-24)22-25-20-6-1-2-7-21(20)27-22/h1-13H/b16-12-
InChIKeyZIUBFXNCAJVICY-VBKFSLOCSA-N
MW388.88 g/mol
LogP6.81
Rot. Bonds4

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

(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenoxy)phenyl]prop-2-enenitrile (PubChem CID 75409581) has the molecular formula C22H13ClN2OS and a molecular weight of 388.88 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenoxy)phenyl]prop-2-enenitrile
PubChem CID75409581
Molecular FormulaC22H13ClN2OS
Molecular Weight388.88 g/mol
Exact Mass388.04
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenoxy)phenyl]prop-2-enenitrile
SMILESN#C/C(=C/c1cccc(Oc2ccc(Cl)cc2)c1)c1nc2ccccc2s1
InChIInChI=1S/C22H13ClN2OS/c23-17-8-10-18(11-9-17)26-19-5-3-4-15(13-19)12-16(14-24)22-25-20-6-1-2-7-21(20)27-22/h1-13H/b16-12-
InChIKeyZIUBFXNCAJVICY-VBKFSLOCSA-N
XLogP6.81
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.88
LogP ≤ 56.81
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-(4-oxo-1,3-benzothiazin-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 4702359
(E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]but-3-enoic acid
CID 6518634
[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-methoxybenzoate
CID 4637256
2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 4815920
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 7448091
2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile
CID 2789974
(E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile
CID 6033419
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-pyridin-3-ylprop-2-enenitrile
CID 25336065
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
CID 17385722
2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 4797184

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenoxy)phenyl]prop-2-enenitrile (CID 75409581) is (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenoxy)phenyl]prop-2-enenitrile is N#C/C(=C/c1cccc(Oc2ccc(Cl)cc2)c1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenoxy)phenyl]prop-2-enenitrile?
The InChIKey is ZIUBFXNCAJVICY-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H13ClN2OS/c23-17-8-10-18(11-9-17)26-19-5-3-4-15(13-19)12-16(14-24)22-25-20-6-1-2-7-21(20)27-22/h1-13H/b16-12-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenoxy)phenyl]prop-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenoxy)phenyl]prop-2-enenitrile has a molecular weight of 388.88 g/mol, XLogP of 6.81, 4 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-[3-(4-chlorophenoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 75409581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).