(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenoxy)but-2-enenitrile

C18H14N2O2S — CID 135441104

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenoxy)but-2-enenitrile
SMILESCc1ccc(OC/C(O)=C(\C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H14N2O2S/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-
InChIKeyXFIVAVHAOBPFAL-PEZBUJJGSA-N
MW322.39 g/mol
LogP4.48
Rot. Bonds4

About (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenoxy)but-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenoxy)but-2-enenitrile (PubChem CID 135441104) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenoxy)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenoxy)but-2-enenitrile
PubChem CID135441104
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenoxy)but-2-enenitrile
SMILESCc1ccc(OC/C(O)=C(\C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H14N2O2S/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-
InChIKeyXFIVAVHAOBPFAL-PEZBUJJGSA-N
XLogP4.48
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.48
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenoxy)but-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenoxy)but-2-enenitrile (CID 135441104) is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenoxy)but-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenoxy)but-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenoxy)but-2-enenitrile is Cc1ccc(OC/C(O)=C(\C#N)c2nc3ccccc3s2)cc1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenoxy)but-2-enenitrile?
The InChIKey is XFIVAVHAOBPFAL-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H14N2O2S/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-methylphenoxy)but-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenoxy)but-2-enenitrile has a molecular weight of 322.39 g/mol, XLogP of 4.48, 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-methylphenoxy)but-2-enenitrile is sourced from PubChem (CID 135441104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).