(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile

C14H6Cl2N2OS2 — CID 135427147

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C(/O)c1cc(Cl)sc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C14H6Cl2N2OS2/c15-11-5-7(13(16)21-11)12(19)8(6-17)14-18-9-3-1-2-4-10(9)20-14/h1-5,19H/b12-8-
InChIKeyKONDBYBEQUOVMH-WQLSENKSSA-N
MW353.26 g/mol
LogP5.61
Rot. Bonds2

About (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile (PubChem CID 135427147) has the molecular formula C14H6Cl2N2OS2 and a molecular weight of 353.26 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile
PubChem CID135427147
Molecular FormulaC14H6Cl2N2OS2
Molecular Weight353.26 g/mol
Exact Mass351.93
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C(/O)c1cc(Cl)sc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C14H6Cl2N2OS2/c15-11-5-7(13(16)21-11)12(19)8(6-17)14-18-9-3-1-2-4-10(9)20-14/h1-5,19H/b12-8-
InChIKeyKONDBYBEQUOVMH-WQLSENKSSA-N
XLogP5.61
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.26
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 135529139
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
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
(Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 135607865
(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
3-(2-bromophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 4702579
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 5063724
2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 4702605

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile (CID 135427147) is (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile is N#C/C(=C(/O)c1cc(Cl)sc1Cl)c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile?
The InChIKey is KONDBYBEQUOVMH-WQLSENKSSA-N. The full InChI is InChI=1S/C14H6Cl2N2OS2/c15-11-5-7(13(16)21-11)12(19)8(6-17)14-18-9-3-1-2-4-10(9)20-14/h1-5,19H/b12-8-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile has a molecular weight of 353.26 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 135427147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).