(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

C20H13F3N2O2S — CID 51120155

IUPAC(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1cccc2c1OCCCO2)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C20H13F3N2O2S/c21-20(22,23)14-5-6-17-15(10-14)25-19(28-17)13(11-24)9-12-3-1-4-16-18(12)27-8-2-7-26-16/h1,3-6,9-10H,2,7-8H2/b13-9-
InChIKeyKMUQWCNGHMPYIJ-LCYFTJDESA-N
MW402.40 g/mol
LogP5.54
Rot. Bonds2

About (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (PubChem CID 51120155) has the molecular formula C20H13F3N2O2S and a molecular weight of 402.40 g/mol. Its IUPAC name is (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
PubChem CID51120155
Molecular FormulaC20H13F3N2O2S
Molecular Weight402.40 g/mol
Exact Mass402.06
IUPAC Name(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1cccc2c1OCCCO2)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C20H13F3N2O2S/c21-20(22,23)14-5-6-17-15(10-14)25-19(28-17)13(11-24)9-12-3-1-4-16-18(12)27-8-2-7-26-16/h1,3-6,9-10H,2,7-8H2/b13-9-
InChIKeyKMUQWCNGHMPYIJ-LCYFTJDESA-N
XLogP5.54
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

GW-610
CID 6712941
2-(3,4-Diethoxyphenyl)-5-fluorobenzothiazole
CID 11666845
2-(3,4-Dimethoxyphenyl)benzothiazole
CID 241105
2-(3-Ethoxy-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole
CID 11558532
2-(3,4-Dimethoxyphenyl)-6-fluoro-benzothiazole
CID 11587355
(Z)-3-(1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 86303459
2-(2-Ethoxyphenyl)-1,3-benzothiazole
CID 95747
2-(4-Ethoxy-3-methoxyphenyl)benzothiazole
CID 4417773
2-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole;hydrochloride
CID 44522100
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-phenoxybut-2-enenitrile
CID 135441103
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenoxy)but-2-enenitrile
CID 135441104
(2E)-2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 5711081

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (CID 51120155) is (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is N#C/C(=C/c1cccc2c1OCCCO2)c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The InChIKey is KMUQWCNGHMPYIJ-LCYFTJDESA-N. The full InChI is InChI=1S/C20H13F3N2O2S/c21-20(22,23)14-5-6-17-15(10-14)25-19(28-17)13(11-24)9-12-3-1-4-16-18(12)27-8-2-7-26-16/h1,3-6,9-10H,2,7-8H2/b13-9-.
What are the key properties of (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile has a molecular weight of 402.40 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 51120155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).