4-[4-[(Z)-[2-[2-(dimethylamino)ethyl-methylamino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzonitrile

C24H20F6N4O3S — CID 59804224

IUPAC4-[4-[(Z)-[2-[2-(dimethylamino)ethyl-methylamino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCN(C)CCN(C)C1=NC(=O)/C(=C/c2ccc(Oc3ccc(C#N)cc3C(F)(F)F)c(OC(F)(F)F)c2)S1
InChIInChI=1S/C24H20F6N4O3S/c1-33(2)8-9-34(3)22-32-21(35)20(38-22)12-14-4-7-18(19(11-14)37-24(28,29)30)36-17-6-5-15(13-31)10-16(17)23(25,26)27/h4-7,10-12H,8-9H2,1-3H3/b20-12-
InChIKeySSKNUUFCTASVGW-NDENLUEZSA-N
MW558.50 g/mol
LogP5.73
Rot. Bonds7

About 4-[4-[(Z)-[2-[2-(dimethylamino)ethyl-methylamino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[(Z)-[2-[2-(dimethylamino)ethyl-methylamino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 59804224) has the molecular formula C24H20F6N4O3S and a molecular weight of 558.50 g/mol. Its IUPAC name is 4-[4-[(Z)-[2-[2-(dimethylamino)ethyl-methylamino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-[2-[2-(dimethylamino)ethyl-methylamino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID59804224
Molecular FormulaC24H20F6N4O3S
Molecular Weight558.50 g/mol
Exact Mass558.12
IUPAC Name4-[4-[(Z)-[2-[2-(dimethylamino)ethyl-methylamino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCN(C)CCN(C)C1=NC(=O)/C(=C/c2ccc(Oc3ccc(C#N)cc3C(F)(F)F)c(OC(F)(F)F)c2)S1
InChIInChI=1S/C24H20F6N4O3S/c1-33(2)8-9-34(3)22-32-21(35)20(38-22)12-14-4-7-18(19(11-14)37-24(28,29)30)36-17-6-5-15(13-31)10-16(17)23(25,26)27/h4-7,10-12H,8-9H2,1-3H3/b20-12-
InChIKeySSKNUUFCTASVGW-NDENLUEZSA-N
XLogP5.73
TPSA78.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.50
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-[2-[2-(dimethylamino)ethyl-methylamino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-[2-[2-(dimethylamino)ethyl-methylamino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzonitrile (CID 59804224) is 4-[4-[(Z)-[2-[2-(dimethylamino)ethyl-methylamino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-[2-[2-(dimethylamino)ethyl-methylamino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-[2-[2-(dimethylamino)ethyl-methylamino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzonitrile is CN(C)CCN(C)C1=NC(=O)/C(=C/c2ccc(Oc3ccc(C#N)cc3C(F)(F)F)c(OC(F)(F)F)c2)S1.
What is the InChIKey of 4-[4-[(Z)-[2-[2-(dimethylamino)ethyl-methylamino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is SSKNUUFCTASVGW-NDENLUEZSA-N. The full InChI is InChI=1S/C24H20F6N4O3S/c1-33(2)8-9-34(3)22-32-21(35)20(38-22)12-14-4-7-18(19(11-14)37-24(28,29)30)36-17-6-5-15(13-31)10-16(17)23(25,26)27/h4-7,10-12H,8-9H2,1-3H3/b20-12-.
What are the key properties of 4-[4-[(Z)-[2-[2-(dimethylamino)ethyl-methylamino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-[2-[2-(dimethylamino)ethyl-methylamino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 558.50 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-[2-[2-(dimethylamino)ethyl-methylamino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59804224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).