(2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-ethoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide

C20H14ClF3N4OS — CID 18558466

IUPAC(2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-ethoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCCOc1ccc(-c2csc(/C(C#N)=N/Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1
InChIInChI=1S/C20H14ClF3N4OS/c1-2-29-14-6-3-12(4-7-14)18-11-30-19(26-18)17(10-25)28-27-16-9-13(20(22,23)24)5-8-15(16)21/h3-9,11,27H,2H2,1H3/b28-17+
InChIKeyJTBKMZVJMIGLAI-OGLMXYFKSA-N
MW450.87 g/mol
LogP6.22
Rot. Bonds6

About (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-ethoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide

(2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-ethoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 18558466) has the molecular formula C20H14ClF3N4OS and a molecular weight of 450.87 g/mol. Its IUPAC name is (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-ethoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-ethoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID18558466
Molecular FormulaC20H14ClF3N4OS
Molecular Weight450.87 g/mol
Exact Mass450.05
IUPAC Name(2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-ethoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCCOc1ccc(-c2csc(/C(C#N)=N/Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1
InChIInChI=1S/C20H14ClF3N4OS/c1-2-29-14-6-3-12(4-7-14)18-11-30-19(26-18)17(10-25)28-27-16-9-13(20(22,23)24)5-8-15(16)21/h3-9,11,27H,2H2,1H3/b28-17+
InChIKeyJTBKMZVJMIGLAI-OGLMXYFKSA-N
XLogP6.22
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.87
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-ethoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-ethoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide (CID 18558466) is (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-ethoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-ethoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-ethoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide is CCOc1ccc(-c2csc(/C(C#N)=N/Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1.
What is the InChIKey of (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-ethoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is JTBKMZVJMIGLAI-OGLMXYFKSA-N. The full InChI is InChI=1S/C20H14ClF3N4OS/c1-2-29-14-6-3-12(4-7-14)18-11-30-19(26-18)17(10-25)28-27-16-9-13(20(22,23)24)5-8-15(16)21/h3-9,11,27H,2H2,1H3/b28-17+.
What are the key properties of (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-ethoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
(2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-ethoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 450.87 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-ethoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 18558466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).