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

C19H14N4O2S — CID 4202045

IUPAC4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1ccc(NN=C(C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C19H14N4O2S/c1-12-2-5-14(6-3-12)22-23-15(9-20)19-21-16(10-26-19)13-4-7-17-18(8-13)25-11-24-17/h2-8,10,22H,11H2,1H3
InChIKeyAQTUHLBDXLRPKF-UHFFFAOYSA-N
MW362.41 g/mol
LogP4.19
Rot. Bonds4

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

4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 4202045) has the molecular formula C19H14N4O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID4202045
Molecular FormulaC19H14N4O2S
Molecular Weight362.41 g/mol
Exact Mass362.08
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESCc1ccc(NN=C(C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc1
InChIInChI=1S/C19H14N4O2S/c1-12-2-5-14(6-3-12)22-23-15(9-20)19-21-16(10-26-19)13-4-7-17-18(8-13)25-11-24-17/h2-8,10,22H,11H2,1H3
InChIKeyAQTUHLBDXLRPKF-UHFFFAOYSA-N
XLogP4.19
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.19
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

(2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6002125
N-anilino-4-(4-methylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 5200858
(2E)-4-(1,3-benzodioxol-5-yl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6049110
(2Z)-4-[4-(dimethylsulfamoyl)phenyl]-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 25214941
N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3700768
(2E)-4-(3,4-dimethylphenyl)-N-(4-ethoxyanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6276790
(2Z)-4-(3,4-dimethylphenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6514248
N-(4-chloroanilino)-4-naphthalen-2-yl-1,3-thiazole-2-carboximidoyl cyanide
CID 3528200
(2E)-N-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 6259590
N-(4-methylanilino)-4-naphthalen-1-yl-1,3-thiazole-2-carboximidoyl cyanide
CID 3818504
(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloroanilino)prop-2-enenitrile
CID 171977361
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
CID 6242738

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide (CID 4202045) is 4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide is Cc1ccc(NN=C(C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is AQTUHLBDXLRPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2S/c1-12-2-5-14(6-3-12)22-23-15(9-20)19-21-16(10-26-19)13-4-7-17-18(8-13)25-11-24-17/h2-8,10,22H,11H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide?
4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 362.41 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 4202045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).