4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide

C17H9Cl3N4S — CID 2753911

IUPAC4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESN#CC(=NNc1ccc(Cl)cc1Cl)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C17H9Cl3N4S/c18-11-3-1-10(2-4-11)16-9-25-17(22-16)15(8-21)24-23-14-6-5-12(19)7-13(14)20/h1-7,9,23H
InChIKeyRXCYKJMORDSJLD-UHFFFAOYSA-N
MW407.71 g/mol
LogP6.11
Rot. Bonds4

About 4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide

4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 2753911) has the molecular formula C17H9Cl3N4S and a molecular weight of 407.71 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID2753911
Molecular FormulaC17H9Cl3N4S
Molecular Weight407.71 g/mol
Exact Mass405.96
IUPAC Name4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESN#CC(=NNc1ccc(Cl)cc1Cl)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C17H9Cl3N4S/c18-11-3-1-10(2-4-11)16-9-25-17(22-16)15(8-21)24-23-14-6-5-12(19)7-13(14)20/h1-7,9,23H
InChIKeyRXCYKJMORDSJLD-UHFFFAOYSA-N
XLogP6.11
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.71
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2Z)-N-(2,4-dichloroanilino)-4-phenyl-1,3-thiazole-2-carboximidoyl cyanide
CID 6534550
(2E)-4-(4-chlorophenyl)-N-(2-fluoroanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6257271
(2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6527042
N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide
CID 3528200
N-anilino-4-(4-methylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 5200858
(2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6259590
N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3753846
(2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 16815423
(2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-ethoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 18558466
(2E)-N-(4-fluoroanilino)-4-(4-phenylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6391708
N-(2,3-dimethylanilino)-4-phenyl-1,3-thiazole-2-carboximidoyl cyanide
CID 3638579
4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(4-chloroanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 87443078

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of 4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide (CID 2753911) is 4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide is N#CC(=NNc1ccc(Cl)cc1Cl)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is RXCYKJMORDSJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3N4S/c18-11-3-1-10(2-4-11)16-9-25-17(22-16)15(8-21)24-23-14-6-5-12(19)7-13(14)20/h1-7,9,23H.
What are the key properties of 4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide?
4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 407.71 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 2753911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).