(2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide

C20H16N4O2S — CID 6002125

IUPAC(2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1ccc(N/N=C(\C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)c(C)c1
InChIInChI=1S/C20H16N4O2S/c1-12-3-5-15(13(2)7-12)23-24-16(9-21)20-22-17(10-27-20)14-4-6-18-19(8-14)26-11-25-18/h3-8,10,23H,11H2,1-2H3/b24-16+
InChIKeyMWDUMMQJIYIEQR-LFVJCYFKSA-N
MW376.44 g/mol
LogP4.50
Rot. Bonds4

About (2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide

(2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 6002125) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is (2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID6002125
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name(2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1ccc(N/N=C(\C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)c(C)c1
InChIInChI=1S/C20H16N4O2S/c1-12-3-5-15(13(2)7-12)23-24-16(9-21)20-22-17(10-27-20)14-4-6-18-19(8-14)26-11-25-18/h3-8,10,23H,11H2,1-2H3/b24-16+
InChIKeyMWDUMMQJIYIEQR-LFVJCYFKSA-N
XLogP4.50
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 4202045
(2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6259590
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
(2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6514248
(2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6527042
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-methyl-4-nitroanilino)prop-2-enenitrile
CID 4577653
N-anilino-4-(4-methylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 5200858
(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-(2,3-dimethylanilino)-4-phenyl-1,3-thiazole-2-carboximidoyl cyanide
CID 3638579
3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5010066

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of (2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide (CID 6002125) is (2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for (2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide is Cc1ccc(N/N=C(\C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)c(C)c1.
What is the InChIKey of (2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is MWDUMMQJIYIEQR-LFVJCYFKSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-12-3-5-15(13(2)7-12)23-24-16(9-21)20-22-17(10-27-20)14-4-6-18-19(8-14)26-11-25-18/h3-8,10,23H,11H2,1-2H3/b24-16+.
What are the key properties of (2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
(2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 376.44 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 6002125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).