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

C16H8Cl2N2S — CID 7448091

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(Cl)cc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C16H8Cl2N2S/c17-12-6-5-10(13(18)8-12)7-11(9-19)16-20-14-3-1-2-4-15(14)21-16/h1-8H/b11-7-
InChIKeyJZGXXEIUYWVSEL-XFFZJAGNSA-N
MW331.23 g/mol
LogP5.67
Rot. Bonds2

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

(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile (PubChem CID 7448091) has the molecular formula C16H8Cl2N2S and a molecular weight of 331.23 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
PubChem CID7448091
Molecular FormulaC16H8Cl2N2S
Molecular Weight331.23 g/mol
Exact Mass329.98
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(Cl)cc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C16H8Cl2N2S/c17-12-6-5-10(13(18)8-12)7-11(9-19)16-20-14-3-1-2-4-15(14)21-16/h1-8H/b11-7-
InChIKeyJZGXXEIUYWVSEL-XFFZJAGNSA-N
XLogP5.67
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.23
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1,3-benzothiazol-2-yl)-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile
CID 135900968
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenoxy)phenyl]prop-2-enenitrile
CID 75409581
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 7791432
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-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 135529139
2-(1,3-benzothiazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18807097
(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 6038453
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-pyridinyl)prop-2-enenitrile
CID 54613680
(E)-2-(1,3-benzothiazol-2-yl)-3-[5-(4-chlorophenyl)-1-methylpyrrol-2-yl]prop-2-enenitrile
CID 16649384
(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 (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile (CID 7448091) is (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(Cl)cc1Cl)c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The InChIKey is JZGXXEIUYWVSEL-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H8Cl2N2S/c17-12-6-5-10(13(18)8-12)7-11(9-19)16-20-14-3-1-2-4-15(14)21-16/h1-8H/b11-7-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile has a molecular weight of 331.23 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 7448091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).