N-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide

C20H17ClN4OS — CID 4068304

IUPACN-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCOc1ccc(Cl)cc1NN=C(C#N)c1nc(-c2ccc(C)cc2C)cs1
InChIInChI=1S/C20H17ClN4OS/c1-12-4-6-15(13(2)8-12)18-11-27-20(23-18)17(10-22)25-24-16-9-14(21)5-7-19(16)26-3/h4-9,11,24H,1-3H3
InChIKeySCWXZLXHBVABGA-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.43
Rot. Bonds5

About N-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide

N-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 4068304) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID4068304
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC NameN-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCOc1ccc(Cl)cc1NN=C(C#N)c1nc(-c2ccc(C)cc2C)cs1
InChIInChI=1S/C20H17ClN4OS/c1-12-4-6-15(13(2)8-12)18-11-27-20(23-18)17(10-22)25-24-16-9-14(21)5-7-19(16)26-3/h4-9,11,24H,1-3H3
InChIKeySCWXZLXHBVABGA-UHFFFAOYSA-N
XLogP5.43
TPSA70.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.43
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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Related Compounds

N-(2,4-dimethylanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3304755
(2E)-4-(2,4-dimethylphenyl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6010681
(2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6259590
(2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6527042
3-(5-chloro-2-methoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3730153
4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 2753911
3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840537
(2Z)-N-(2,4-dichloroanilino)-4-phenyl-1,3-thiazole-2-carboximidoyl cyanide
CID 6534550
(2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6514248
(2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6002125
(Z)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
CID 7366136
(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
CID 5418871

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of N-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide (CID 4068304) is N-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for N-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for N-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide is COc1ccc(Cl)cc1NN=C(C#N)c1nc(-c2ccc(C)cc2C)cs1.
What is the InChIKey of N-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is SCWXZLXHBVABGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-12-4-6-15(13(2)8-12)18-11-27-20(23-18)17(10-22)25-24-16-9-14(21)5-7-19(16)26-3/h4-9,11,24H,1-3H3.
What are the key properties of N-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide?
N-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 396.90 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 4068304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).