(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

C20H12F3N3O2S — CID 24633045

IUPAC(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nc3cc(C(F)(F)F)ccc3s2)ccc1OCC#N
InChIInChI=1S/C20H12F3N3O2S/c1-27-17-9-12(2-4-16(17)28-7-6-24)8-13(11-25)19-26-15-10-14(20(21,22)23)3-5-18(15)29-19/h2-5,8-10H,7H2,1H3/b13-8+
InChIKeyYFEXHNRTUUAXNQ-MDWZMJQESA-N
MW415.40 g/mol
LogP5.29
Rot. Bonds5

About (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (PubChem CID 24633045) has the molecular formula C20H12F3N3O2S and a molecular weight of 415.40 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
PubChem CID24633045
Molecular FormulaC20H12F3N3O2S
Molecular Weight415.40 g/mol
Exact Mass415.06
IUPAC Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nc3cc(C(F)(F)F)ccc3s2)ccc1OCC#N
InChIInChI=1S/C20H12F3N3O2S/c1-27-17-9-12(2-4-16(17)28-7-6-24)8-13(11-25)19-26-15-10-14(20(21,22)23)3-5-18(15)29-19/h2-5,8-10H,7H2,1H3/b13-8+
InChIKeyYFEXHNRTUUAXNQ-MDWZMJQESA-N
XLogP5.29
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 4679244
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 42335660
3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 3420463
2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 3469156
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5348790
2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 3156923
(Z)-4-(1,3-benzothiazol-2-yl)-5-[4-(cyanomethoxy)-3-methoxyphenyl]pent-4-enoic acid
CID 92948902
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 5290548
3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 3843004
2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2789971
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 24633071
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
CID 110532944

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (CID 24633045) is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is COc1cc(/C=C(\C#N)c2nc3cc(C(F)(F)F)ccc3s2)ccc1OCC#N.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The InChIKey is YFEXHNRTUUAXNQ-MDWZMJQESA-N. The full InChI is InChI=1S/C20H12F3N3O2S/c1-27-17-9-12(2-4-16(17)28-7-6-24)8-13(11-25)19-26-15-10-14(20(21,22)23)3-5-18(15)29-19/h2-5,8-10H,7H2,1H3/b13-8+.
What are the key properties of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile has a molecular weight of 415.40 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 24633045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).