N-(3-chloroanilino)-2-oxo-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethanimidoyl cyanide

C20H11ClF3N3OS — CID 2740325

IUPACN-(3-chloroanilino)-2-oxo-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethanimidoyl cyanide
SMILESN#CC(=NNc1cccc(Cl)c1)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C20H11ClF3N3OS/c21-13-7-4-8-14(9-13)26-27-16(11-25)18(28)17-10-15(12-5-2-1-3-6-12)19(29-17)20(22,23)24/h1-10,26H
InChIKeyXYOTZTRCAUYUBJ-UHFFFAOYSA-N
MW433.84 g/mol
LogP6.26
Rot. Bonds5

About N-(3-chloroanilino)-2-oxo-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethanimidoyl cyanide

N-(3-chloroanilino)-2-oxo-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethanimidoyl cyanide (PubChem CID 2740325) has the molecular formula C20H11ClF3N3OS and a molecular weight of 433.84 g/mol. Its IUPAC name is N-(3-chloroanilino)-2-oxo-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethanimidoyl cyanide.

Molecular Properties

Compound NameN-(3-chloroanilino)-2-oxo-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethanimidoyl cyanide
PubChem CID2740325
Molecular FormulaC20H11ClF3N3OS
Molecular Weight433.84 g/mol
Exact Mass433.03
IUPAC NameN-(3-chloroanilino)-2-oxo-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethanimidoyl cyanide
SMILESN#CC(=NNc1cccc(Cl)c1)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C20H11ClF3N3OS/c21-13-7-4-8-14(9-13)26-27-16(11-25)18(28)17-10-15(12-5-2-1-3-6-12)19(29-17)20(22,23)24/h1-10,26H
InChIKeyXYOTZTRCAUYUBJ-UHFFFAOYSA-N
XLogP6.26
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.84
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile
CID 2740321
N-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide
CID 155045841
N-(3-chloroanilino)-2-(furan-2-yl)-2-oxoethanimidoyl cyanide
CID 2804250
(1E)-N-(3-chloroanilino)-2-cyclopropyl-2-oxoethanimidoyl cyanide
CID 56693581
2-[(3-chlorophenyl)hydrazinylidene]propanedinitrile
CID 2603
(1E)-2-(4-chlorophenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410446
2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide
CID 78155214
(2Z)-2-[(3-chlorophenyl)hydrazinylidene]-1,2-diphenylethanone
CID 6172850
N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide
CID 587095
N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide
CID 830569
N-anilino-2-oxopropanimidoyl cyanide
CID 830615
N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 5063724

Frequently Asked Questions

What is the IUPAC name of N-(3-chloroanilino)-2-oxo-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethanimidoyl cyanide?
The IUPAC name of N-(3-chloroanilino)-2-oxo-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethanimidoyl cyanide (CID 2740325) is N-(3-chloroanilino)-2-oxo-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethanimidoyl cyanide.
What is the SMILES notation for N-(3-chloroanilino)-2-oxo-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethanimidoyl cyanide?
The canonical SMILES for N-(3-chloroanilino)-2-oxo-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethanimidoyl cyanide is N#CC(=NNc1cccc(Cl)c1)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1.
What is the InChIKey of N-(3-chloroanilino)-2-oxo-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethanimidoyl cyanide?
The InChIKey is XYOTZTRCAUYUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3N3OS/c21-13-7-4-8-14(9-13)26-27-16(11-25)18(28)17-10-15(12-5-2-1-3-6-12)19(29-17)20(22,23)24/h1-10,26H.
What are the key properties of N-(3-chloroanilino)-2-oxo-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethanimidoyl cyanide?
N-(3-chloroanilino)-2-oxo-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethanimidoyl cyanide has a molecular weight of 433.84 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloroanilino)-2-oxo-2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethanimidoyl cyanide is sourced from PubChem (CID 2740325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).