N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide

C21H13ClN4S — CID 3528200

IUPACN-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide
SMILESN#CC(=NNc1ccc(Cl)cc1)c1nc(-c2ccc3ccccc3c2)cs1
InChIInChI=1S/C21H13ClN4S/c22-17-7-9-18(10-8-17)25-26-19(12-23)21-24-20(13-27-21)16-6-5-14-3-1-2-4-15(14)11-16/h1-11,13,25H
InChIKeyJQPDAHMANGTIME-UHFFFAOYSA-N
MW388.88 g/mol
LogP5.96
Rot. Bonds4

About N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide

N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 3528200) has the molecular formula C21H13ClN4S and a molecular weight of 388.88 g/mol. Its IUPAC name is N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID3528200
Molecular FormulaC21H13ClN4S
Molecular Weight388.88 g/mol
Exact Mass388.05
IUPAC NameN-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide
SMILESN#CC(=NNc1ccc(Cl)cc1)c1nc(-c2ccc3ccccc3c2)cs1
InChIInChI=1S/C21H13ClN4S/c22-17-7-9-18(10-8-17)25-26-19(12-23)21-24-20(13-27-21)16-6-5-14-3-1-2-4-15(14)11-16/h1-11,13,25H
InChIKeyJQPDAHMANGTIME-UHFFFAOYSA-N
XLogP5.96
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.88
LogP ≤ 55.96
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

N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3753846
4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 2753911
(2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6527042
(2E)-4-(4-chlorophenyl)-N-(2-fluoroanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6257271
N-anilino-4-(4-methylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 5200858
(2Z)-N-(2,4-dichloroanilino)-4-phenyl-1,3-thiazole-2-carboximidoyl cyanide
CID 6534550
(2E)-N-(4-fluoroanilino)-4-(4-phenylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6391708
4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(4-chloroanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 87443078
N-(4-bromoanilino)-4-(3-methoxyphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3634746
(2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6276790
N-(4-methylanilino)-4-naphthalen-1-yl-1,3-thiazole-2-carboximidoyl cyanide
CID 3818504
4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 4202045

Frequently Asked Questions

What is the IUPAC name of N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide (CID 3528200) is N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide is N#CC(=NNc1ccc(Cl)cc1)c1nc(-c2ccc3ccccc3c2)cs1.
What is the InChIKey of N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is JQPDAHMANGTIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4S/c22-17-7-9-18(10-8-17)25-26-19(12-23)21-24-20(13-27-21)16-6-5-14-3-1-2-4-15(14)11-16/h1-11,13,25H.
What are the key properties of N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide?
N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 388.88 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 3528200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).