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

C19H15N5O2S — CID 6010681

IUPAC(2E)-4-(2,4-dimethylphenyl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1ccc(-c2csc(/C(C#N)=N/Nc3ccccc3[N+](=O)[O-])n2)c(C)c1
InChIInChI=1S/C19H15N5O2S/c1-12-7-8-14(13(2)9-12)17-11-27-19(21-17)16(10-20)23-22-15-5-3-4-6-18(15)24(25)26/h3-9,11,22H,1-2H3/b23-16+
InChIKeyPIKLQXGTALJVNT-XQNSMLJCSA-N
MW377.43 g/mol
LogP4.67
Rot. Bonds5

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

(2E)-4-(2,4-dimethylphenyl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 6010681) has the molecular formula C19H15N5O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is (2E)-4-(2,4-dimethylphenyl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2E)-4-(2,4-dimethylphenyl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID6010681
Molecular FormulaC19H15N5O2S
Molecular Weight377.43 g/mol
Exact Mass377.09
IUPAC Name(2E)-4-(2,4-dimethylphenyl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1ccc(-c2csc(/C(C#N)=N/Nc3ccccc3[N+](=O)[O-])n2)c(C)c1
InChIInChI=1S/C19H15N5O2S/c1-12-7-8-14(13(2)9-12)17-11-27-19(21-17)16(10-20)23-22-15-5-3-4-6-18(15)24(25)26/h3-9,11,22H,1-2H3/b23-16+
InChIKeyPIKLQXGTALJVNT-XQNSMLJCSA-N
XLogP4.67
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(1,3-benzodioxol-5-yl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6049110
N-(5-chloro-2-methoxyanilino)-4-(2,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 4068304
(2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6259590
N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3700768
N-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 5058473
(2E)-N-(2-methoxyanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6260094
(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
CID 5418871
(Z)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
CID 7366136
N-(2,3-dimethylanilino)-4-phenyl-1,3-thiazole-2-carboximidoyl cyanide
CID 3638579
N-anilino-4-(4-methylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 5200858
N-(4-methylanilino)-4-naphthalen-1-yl-1,3-thiazole-2-carboximidoyl cyanide
CID 3818504

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(2,4-dimethylphenyl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of (2E)-4-(2,4-dimethylphenyl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide (CID 6010681) is (2E)-4-(2,4-dimethylphenyl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2E)-4-(2,4-dimethylphenyl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for (2E)-4-(2,4-dimethylphenyl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide is Cc1ccc(-c2csc(/C(C#N)=N/Nc3ccccc3[N+](=O)[O-])n2)c(C)c1.
What is the InChIKey of (2E)-4-(2,4-dimethylphenyl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is PIKLQXGTALJVNT-XQNSMLJCSA-N. The full InChI is InChI=1S/C19H15N5O2S/c1-12-7-8-14(13(2)9-12)17-11-27-19(21-17)16(10-20)23-22-15-5-3-4-6-18(15)24(25)26/h3-9,11,22H,1-2H3/b23-16+.
What are the key properties of (2E)-4-(2,4-dimethylphenyl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide?
(2E)-4-(2,4-dimethylphenyl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 377.43 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(2,4-dimethylphenyl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 6010681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).