(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-[2-propoxy-5-(trifluoromethyl)anilino]prop-2-enenitrile

C17H16F3N3OS — CID 8811726

IUPAC(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-[2-propoxy-5-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESCCCOc1ccc(C(F)(F)F)cc1N/C=C(\C#N)c1nc(C)cs1
InChIInChI=1S/C17H16F3N3OS/c1-3-6-24-15-5-4-13(17(18,19)20)7-14(15)22-9-12(8-21)16-23-11(2)10-25-16/h4-5,7,9-10,22H,3,6H2,1-2H3/b12-9+
InChIKeyYVYORIDGEAYLCD-FMIVXFBMSA-N
MW367.40 g/mol
LogP5.24
Rot. Bonds6

About (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-[2-propoxy-5-(trifluoromethyl)anilino]prop-2-enenitrile

(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-[2-propoxy-5-(trifluoromethyl)anilino]prop-2-enenitrile (PubChem CID 8811726) has the molecular formula C17H16F3N3OS and a molecular weight of 367.40 g/mol. Its IUPAC name is (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-[2-propoxy-5-(trifluoromethyl)anilino]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-[2-propoxy-5-(trifluoromethyl)anilino]prop-2-enenitrile
PubChem CID8811726
Molecular FormulaC17H16F3N3OS
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Name(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-[2-propoxy-5-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESCCCOc1ccc(C(F)(F)F)cc1N/C=C(\C#N)c1nc(C)cs1
InChIInChI=1S/C17H16F3N3OS/c1-3-6-24-15-5-4-13(17(18,19)20)7-14(15)22-9-12(8-21)16-23-11(2)10-25-16/h4-5,7,9-10,22H,3,6H2,1-2H3/b12-9+
InChIKeyYVYORIDGEAYLCD-FMIVXFBMSA-N
XLogP5.24
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.40
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343030
(E)-3-(2-ethylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811777
(E)-3-(4-chloro-2,5-dimethoxyanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812524
4-methyl-N-[[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168619138
(Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110536320
(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110535626
(E)-3-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811375
(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811344
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-4-ylamino)prop-2-enenitrile
CID 8821609
(E)-3-(3,4-dichloroanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811145
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9342423
(E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811115

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-[2-propoxy-5-(trifluoromethyl)anilino]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-[2-propoxy-5-(trifluoromethyl)anilino]prop-2-enenitrile (CID 8811726) is (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-[2-propoxy-5-(trifluoromethyl)anilino]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-[2-propoxy-5-(trifluoromethyl)anilino]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-[2-propoxy-5-(trifluoromethyl)anilino]prop-2-enenitrile is CCCOc1ccc(C(F)(F)F)cc1N/C=C(\C#N)c1nc(C)cs1.
What is the InChIKey of (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-[2-propoxy-5-(trifluoromethyl)anilino]prop-2-enenitrile?
The InChIKey is YVYORIDGEAYLCD-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H16F3N3OS/c1-3-6-24-15-5-4-13(17(18,19)20)7-14(15)22-9-12(8-21)16-23-11(2)10-25-16/h4-5,7,9-10,22H,3,6H2,1-2H3/b12-9+.
What are the key properties of (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-[2-propoxy-5-(trifluoromethyl)anilino]prop-2-enenitrile?
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-[2-propoxy-5-(trifluoromethyl)anilino]prop-2-enenitrile has a molecular weight of 367.40 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-[2-propoxy-5-(trifluoromethyl)anilino]prop-2-enenitrile is sourced from PubChem (CID 8811726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).