(2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide

C20H17ClN4S — CID 6527042

IUPAC(2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1cc(C)c(N/N=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)c(C)c1
InChIInChI=1S/C20H17ClN4S/c1-12-8-13(2)19(14(3)9-12)25-24-17(10-22)20-23-18(11-26-20)15-4-6-16(21)7-5-15/h4-9,11,25H,1-3H3/b24-17-
InChIKeyYTZIIBKPKROWOR-ULJHMMPZSA-N
MW380.90 g/mol
LogP5.73
Rot. Bonds4

About (2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide

(2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 6527042) has the molecular formula C20H17ClN4S and a molecular weight of 380.90 g/mol. Its IUPAC name is (2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID6527042
Molecular FormulaC20H17ClN4S
Molecular Weight380.90 g/mol
Exact Mass380.09
IUPAC Name(2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1cc(C)c(N/N=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)c(C)c1
InChIInChI=1S/C20H17ClN4S/c1-12-8-13(2)19(14(3)9-12)25-24-17(10-22)20-23-18(11-26-20)15-4-6-16(21)7-5-15/h4-9,11,25H,1-3H3/b24-17-
InChIKeyYTZIIBKPKROWOR-ULJHMMPZSA-N
XLogP5.73
TPSA61.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 55.73
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)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6514248
(2E)-4-(4-ethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6373641
4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 2753911
N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide
CID 3528200
(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
(2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6259590
(2Z)-N-(2,4-dichloroanilino)-4-phenyl-1,3-thiazole-2-carboximidoyl cyanide
CID 6534550
N-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 4068304
N-(2,4-dimethylanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3304755
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 (2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of (2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide (CID 6527042) is (2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for (2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide is Cc1cc(C)c(N/N=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)c(C)c1.
What is the InChIKey of (2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is YTZIIBKPKROWOR-ULJHMMPZSA-N. The full InChI is InChI=1S/C20H17ClN4S/c1-12-8-13(2)19(14(3)9-12)25-24-17(10-22)20-23-18(11-26-20)15-4-6-16(21)7-5-15/h4-9,11,25H,1-3H3/b24-17-.
What are the key properties of (2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
(2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 380.90 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 6527042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).