2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile

C17H12N2O3S — CID 4797184

IUPAC2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccccc3s2)cc(O)c1O
InChIInChI=1S/C17H12N2O3S/c1-22-14-8-10(7-13(20)16(14)21)6-11(9-18)17-19-12-4-2-3-5-15(12)23-17/h2-8,20-21H,1H3
InChIKeyFQVVDTRFYKDWEU-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.78
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile (PubChem CID 4797184) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
PubChem CID4797184
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccccc3s2)cc(O)c1O
InChIInChI=1S/C17H12N2O3S/c1-22-14-8-10(7-13(20)16(14)21)6-11(9-18)17-19-12-4-2-3-5-15(12)23-17/h2-8,20-21H,1H3
InChIKeyFQVVDTRFYKDWEU-UHFFFAOYSA-N
XLogP3.78
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2789971
2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 3156923
2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 3469156
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 7515504
2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile
CID 2789974
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92861139
4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol
CID 135771332
2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 4815920
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 42335660
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 6117315
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135534111
2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 4679244

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile (CID 4797184) is 2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2nc3ccccc3s2)cc(O)c1O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile?
The InChIKey is FQVVDTRFYKDWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S/c1-22-14-8-10(7-13(20)16(14)21)6-11(9-18)17-19-12-4-2-3-5-15(12)23-17/h2-8,20-21H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile?
2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile has a molecular weight of 324.36 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 4797184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).