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

C17H12N2O2S — CID 135441103

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-phenoxybut-2-enenitrile
SMILESN#C/C(=C(/O)COc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C17H12N2O2S/c18-10-13(15(20)11-21-12-6-2-1-3-7-12)17-19-14-8-4-5-9-16(14)22-17/h1-9,20H,11H2/b15-13-
InChIKeyPZQDXJDKTYRXMJ-SQFISAMPSA-N
MW308.36 g/mol
LogP4.17
Rot. Bonds4

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

(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-phenoxybut-2-enenitrile (PubChem CID 135441103) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-phenoxybut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-phenoxybut-2-enenitrile
PubChem CID135441103
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-phenoxybut-2-enenitrile
SMILESN#C/C(=C(/O)COc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C17H12N2O2S/c18-10-13(15(20)11-21-12-6-2-1-3-7-12)17-19-14-8-4-5-9-16(14)22-17/h1-9,20H,11H2/b15-13-
InChIKeyPZQDXJDKTYRXMJ-SQFISAMPSA-N
XLogP4.17
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.17
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-phenoxybut-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-phenoxybut-2-enenitrile (CID 135441103) is (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-phenoxybut-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-phenoxybut-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-phenoxybut-2-enenitrile is N#C/C(=C(/O)COc1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-phenoxybut-2-enenitrile?
The InChIKey is PZQDXJDKTYRXMJ-SQFISAMPSA-N. The full InChI is InChI=1S/C17H12N2O2S/c18-10-13(15(20)11-21-12-6-2-1-3-7-12)17-19-14-8-4-5-9-16(14)22-17/h1-9,20H,11H2/b15-13-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-phenoxybut-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-phenoxybut-2-enenitrile has a molecular weight of 308.36 g/mol, XLogP of 4.17, 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-phenoxybut-2-enenitrile is sourced from PubChem (CID 135441103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).