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

C16H8Cl2N2OS — CID 135529139

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccc(Cl)cc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C16H8Cl2N2OS/c17-9-5-6-10(12(18)7-9)15(21)11(8-19)16-20-13-3-1-2-4-14(13)22-16/h1-7,21H/b15-11-
InChIKeySIODMMJZAXGROD-PTNGSMBKSA-N
MW347.23 g/mol
LogP5.55
Rot. Bonds2

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

(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile (PubChem CID 135529139) has the molecular formula C16H8Cl2N2OS and a molecular weight of 347.23 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
PubChem CID135529139
Molecular FormulaC16H8Cl2N2OS
Molecular Weight347.23 g/mol
Exact Mass345.97
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccc(Cl)cc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C16H8Cl2N2OS/c17-9-5-6-10(12(18)7-9)15(21)11(8-19)16-20-13-3-1-2-4-14(13)22-16/h1-7,21H/b15-11-
InChIKeySIODMMJZAXGROD-PTNGSMBKSA-N
XLogP5.55
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.23
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 135607865
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile
CID 135427147
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 7448091
2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-pyridin-2-ylprop-2-enenitrile
CID 5124444
2-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-3-hydroxyprop-2-enenitrile
CID 703436
(E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile
CID 170997464
3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 2331299
(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 135905169
(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile
CID 135600385
N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 5063724
(E)-2-(1,3-benzothiazol-2-yl)-N-[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]-4,5-dimethylphenyl]-3-(3,4-dimethylphenyl)-3-hydroxyprop-2-enenitrilium
CID 177341666
(Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 135979062

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile (CID 135529139) is (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile is N#C/C(=C(/O)c1ccc(Cl)cc1Cl)c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile?
The InChIKey is SIODMMJZAXGROD-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H8Cl2N2OS/c17-9-5-6-10(12(18)7-9)15(21)11(8-19)16-20-13-3-1-2-4-14(13)22-16/h1-7,21H/b15-11-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile has a molecular weight of 347.23 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 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-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 135529139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).