3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

C19H10F3N3S — CID 3843004

IUPAC3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1c[nH]c2ccccc12)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C19H10F3N3S/c20-19(21,22)13-5-6-17-16(8-13)25-18(26-17)11(9-23)7-12-10-24-15-4-2-1-3-14(12)15/h1-8,10,24H
InChIKeyPQJLKKQVSYJRRV-UHFFFAOYSA-N
MW369.37 g/mol
LogP5.86
Rot. Bonds2

About 3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (PubChem CID 3843004) has the molecular formula C19H10F3N3S and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
PubChem CID3843004
Molecular FormulaC19H10F3N3S
Molecular Weight369.37 g/mol
Exact Mass369.05
IUPAC Name3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1c[nH]c2ccccc12)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C19H10F3N3S/c20-19(21,22)13-5-6-17-16(8-13)25-18(26-17)11(9-23)7-12-10-24-15-4-2-1-3-14(12)15/h1-8,10,24H
InChIKeyPQJLKKQVSYJRRV-UHFFFAOYSA-N
XLogP5.86
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.37
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5348790
(Z)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 51120155
(E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 24633047
3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 3420463
(Z)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 135976063
(E)-2-(1,3-benzothiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 7791432
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 24633071
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 24633045
(Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 1243315
2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 3893073
(Z)-5-bromo-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pent-2-enenitrile
CID 135607917
3-(2-bromophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 4702579

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (CID 3843004) is 3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is N#CC(=Cc1c[nH]c2ccccc12)c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
The InChIKey is PQJLKKQVSYJRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F3N3S/c20-19(21,22)13-5-6-17-16(8-13)25-18(26-17)11(9-23)7-12-10-24-15-4-2-1-3-14(12)15/h1-8,10,24H.
What are the key properties of 3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?
3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile has a molecular weight of 369.37 g/mol, XLogP of 5.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3843004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).