(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile

C18H14N2OS2 — CID 135469824

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile
SMILESCc1ccc(SC/C(O)=C(\C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H14N2OS2/c1-12-6-8-13(9-7-12)22-11-16(21)14(10-19)18-20-15-4-2-3-5-17(15)23-18/h2-9,21H,11H2,1H3/b16-14-
InChIKeyNBABCRKWFPRXEP-PEZBUJJGSA-N
MW338.46 g/mol
LogP5.19
Rot. Bonds4

About (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile (PubChem CID 135469824) has the molecular formula C18H14N2OS2 and a molecular weight of 338.46 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile
PubChem CID135469824
Molecular FormulaC18H14N2OS2
Molecular Weight338.46 g/mol
Exact Mass338.05
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile
SMILESCc1ccc(SC/C(O)=C(\C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H14N2OS2/c1-12-6-8-13(9-7-12)22-11-16(21)14(10-19)18-20-15-4-2-3-5-17(15)23-18/h2-9,21H,11H2,1H3/b16-14-
InChIKeyNBABCRKWFPRXEP-PEZBUJJGSA-N
XLogP5.19
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.46
LogP ≤ 55.19
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-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 135666950
2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbut-2-enenitrile
CID 2340878
(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)-3-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
CID 135615709
(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-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enenitrile
CID 135766833
(Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 135959689
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] pyrrolidine-1-carbodithioate
CID 135671623
(Z)-4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135752053
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 135521272
2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 4702605
2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
CID 2406967

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile (CID 135469824) is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile is Cc1ccc(SC/C(O)=C(\C#N)c2nc3ccccc3s2)cc1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile?
The InChIKey is NBABCRKWFPRXEP-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H14N2OS2/c1-12-6-8-13(9-7-12)22-11-16(21)14(10-19)18-20-15-4-2-3-5-17(15)23-18/h2-9,21H,11H2,1H3/b16-14-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile has a molecular weight of 338.46 g/mol, XLogP of 5.19, 4 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-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile is sourced from PubChem (CID 135469824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).