4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide

C18H10F3N5O2S — CID 5114695

IUPAC4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide
SMILESN#CC(=NNc1cccc(C(F)(F)F)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C18H10F3N5O2S/c19-18(20,21)12-2-1-3-13(8-12)24-25-15(9-22)17-23-16(10-29-17)11-4-6-14(7-5-11)26(27)28/h1-8,10,24H
InChIKeyAGDMTWUTBMHOBF-UHFFFAOYSA-N
MW417.37 g/mol
LogP5.08
Rot. Bonds5

About 4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide

4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 5114695) has the molecular formula C18H10F3N5O2S and a molecular weight of 417.37 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID5114695
Molecular FormulaC18H10F3N5O2S
Molecular Weight417.37 g/mol
Exact Mass417.05
IUPAC Name4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide
SMILESN#CC(=NNc1cccc(C(F)(F)F)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C18H10F3N5O2S/c19-18(20,21)12-2-1-3-13(8-12)24-25-15(9-22)17-23-16(10-29-17)11-4-6-14(7-5-11)26(27)28/h1-8,10,24H
InChIKeyAGDMTWUTBMHOBF-UHFFFAOYSA-N
XLogP5.08
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.37
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 16815423
(2Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 41056993
N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3700768
N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3753846
(2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6296099
N-(4-ethoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3758307
3-[2-[cyano-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]hydrazinyl]-N-hydroxybenzeneamine oxide
CID 163170507
N-anilino-4-(4-methylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 5200858
N-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 5058473
(2E)-N-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6260094
(2E)-N-(4-fluoroanilino)-4-(4-phenylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6391708
3-(3-chloroanilino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4099636

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of 4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide (CID 5114695) is 4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for 4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for 4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide is N#CC(=NNc1cccc(C(F)(F)F)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of 4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is AGDMTWUTBMHOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N5O2S/c19-18(20,21)12-2-1-3-13(8-12)24-25-15(9-22)17-23-16(10-29-17)11-4-6-14(7-5-11)26(27)28/h1-8,10,24H.
What are the key properties of 4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide?
4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 417.37 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 5114695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).