(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile

C12H9ClN2OS — CID 135600385

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile
SMILESCC(Cl)/C(O)=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C12H9ClN2OS/c1-7(13)11(16)8(6-14)12-15-9-4-2-3-5-10(9)17-12/h2-5,7,16H,1H3/b11-8-
InChIKeyUFUVMKZLCHFJTK-FLIBITNWSA-N
MW264.74 g/mol
LogP3.72
Rot. Bonds2

About (Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile (PubChem CID 135600385) has the molecular formula C12H9ClN2OS and a molecular weight of 264.74 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile
PubChem CID135600385
Molecular FormulaC12H9ClN2OS
Molecular Weight264.74 g/mol
Exact Mass264.01
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile
SMILESCC(Cl)/C(O)=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C12H9ClN2OS/c1-7(13)11(16)8(6-14)12-15-9-4-2-3-5-10(9)17-12/h2-5,7,16H,1H3/b11-8-
InChIKeyUFUVMKZLCHFJTK-FLIBITNWSA-N
XLogP3.72
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
CID 163918945
(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile
CID 135902945
(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pent-2-enenitrile
CID 135869821
(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
2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-pyridin-2-ylprop-2-enenitrile
CID 5124444
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile
CID 135427147
(4S)-2-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-hydroxypent-2-enenitrile
CID 136810451
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
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 135529139
(Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 135920915
(Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
CID 135925661

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile (CID 135600385) is (Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile is CC(Cl)/C(O)=C(\C#N)c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile?
The InChIKey is UFUVMKZLCHFJTK-FLIBITNWSA-N. The full InChI is InChI=1S/C12H9ClN2OS/c1-7(13)11(16)8(6-14)12-15-9-4-2-3-5-10(9)17-12/h2-5,7,16H,1H3/b11-8-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile has a molecular weight of 264.74 g/mol, XLogP of 3.72, 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)-4-chloro-3-hydroxypent-2-enenitrile is sourced from PubChem (CID 135600385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).