(2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide

C21H20N4OS — CID 6276790

IUPAC(2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCCOc1ccc(N/N=C(\C#N)c2nc(-c3ccc(C)c(C)c3)cs2)cc1
InChIInChI=1S/C21H20N4OS/c1-4-26-18-9-7-17(8-10-18)24-25-19(12-22)21-23-20(13-27-21)16-6-5-14(2)15(3)11-16/h5-11,13,24H,4H2,1-3H3/b25-19+
InChIKeyMCVQSYDMOFJQOW-NCELDCMTSA-N
MW376.49 g/mol
LogP5.17
Rot. Bonds6

About (2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide

(2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 6276790) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is (2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID6276790
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name(2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCCOc1ccc(N/N=C(\C#N)c2nc(-c3ccc(C)c(C)c3)cs2)cc1
InChIInChI=1S/C21H20N4OS/c1-4-26-18-9-7-17(8-10-18)24-25-19(12-22)21-23-20(13-27-21)16-6-5-14(2)15(3)11-16/h5-11,13,24H,4H2,1-3H3/b25-19+
InChIKeyMCVQSYDMOFJQOW-NCELDCMTSA-N
XLogP5.17
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.17
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)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of (2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide (CID 6276790) is (2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for (2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide is CCOc1ccc(N/N=C(\C#N)c2nc(-c3ccc(C)c(C)c3)cs2)cc1.
What is the InChIKey of (2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is MCVQSYDMOFJQOW-NCELDCMTSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-4-26-18-9-7-17(8-10-18)24-25-19(12-22)21-23-20(13-27-21)16-6-5-14(2)15(3)11-16/h5-11,13,24H,4H2,1-3H3/b25-19+.
What are the key properties of (2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide?
(2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 376.49 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 6276790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).