2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile

C17H11BrN2OS — CID 4702605

IUPAC2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
SMILESN#CC(=C(O)Cc1ccc(Br)cc1)c1nc2ccccc2s1
InChIInChI=1S/C17H11BrN2OS/c18-12-7-5-11(6-8-12)9-15(21)13(10-19)17-20-14-3-1-2-4-16(14)22-17/h1-8,21H,9H2
InChIKeyIIVOMXQOKVRNIZ-UHFFFAOYSA-N
MW371.26 g/mol
LogP5.09
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile

2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile (PubChem CID 4702605) has the molecular formula C17H11BrN2OS and a molecular weight of 371.26 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
PubChem CID4702605
Molecular FormulaC17H11BrN2OS
Molecular Weight371.26 g/mol
Exact Mass369.98
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
SMILESN#CC(=C(O)Cc1ccc(Br)cc1)c1nc2ccccc2s1
InChIInChI=1S/C17H11BrN2OS/c18-12-7-5-11(6-8-12)9-15(21)13(10-19)17-20-14-3-1-2-4-16(14)22-17/h1-8,21H,9H2
InChIKeyIIVOMXQOKVRNIZ-UHFFFAOYSA-N
XLogP5.09
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.26
LogP ≤ 55.09
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-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-bromophenoxy)acetate
CID 135466058
(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 135562919
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile
CID 135469824
2-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-3-hydroxyprop-2-enenitrile
CID 703436
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate
CID 135671623
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile
CID 135838315
(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile
CID 135600385
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile
CID 135568626
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
CID 135615709
2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-pyridin-2-ylprop-2-enenitrile
CID 5124444
3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 2331299
[3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate
CID 2339100

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile (CID 4702605) is 2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile is N#CC(=C(O)Cc1ccc(Br)cc1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile?
The InChIKey is IIVOMXQOKVRNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2OS/c18-12-7-5-11(6-8-12)9-15(21)13(10-19)17-20-14-3-1-2-4-16(14)22-17/h1-8,21H,9H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile?
2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile has a molecular weight of 371.26 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 4702605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).