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

C18H11N5O4S — CID 6049110

IUPAC(2E)-4-(1,3-benzodioxol-5-yl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESN#C/C(=N\Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C18H11N5O4S/c19-8-13(22-21-12-3-1-2-4-15(12)23(24)25)18-20-14(9-28-18)11-5-6-16-17(7-11)27-10-26-16/h1-7,9,21H,10H2/b22-13+
InChIKeyVFGNJKQLTXOBJZ-LPYMAVHISA-N
MW393.38 g/mol
LogP3.79
Rot. Bonds5

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

(2E)-4-(1,3-benzodioxol-5-yl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 6049110) has the molecular formula C18H11N5O4S and a molecular weight of 393.38 g/mol. Its IUPAC name is (2E)-4-(1,3-benzodioxol-5-yl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2E)-4-(1,3-benzodioxol-5-yl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide
PubChem CID6049110
Molecular FormulaC18H11N5O4S
Molecular Weight393.38 g/mol
Exact Mass393.05
IUPAC Name(2E)-4-(1,3-benzodioxol-5-yl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide
SMILESN#C/C(=N\Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C18H11N5O4S/c19-8-13(22-21-12-3-1-2-4-15(12)23(24)25)18-20-14(9-28-18)11-5-6-16-17(7-11)27-10-26-16/h1-7,9,21H,10H2/b22-13+
InChIKeyVFGNJKQLTXOBJZ-LPYMAVHISA-N
XLogP3.79
TPSA122.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

(2E)-4-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6002125
4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 4202045
(2E)-4-(2,4-dimethylphenyl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6010681
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
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(2-methyl-4-nitroanilino)prop-2-enenitrile
CID 4577653
N-(4-methylanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3700768
3-anilino-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5010066
N-(4-chloroanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
CID 3753846
(2E)-4-(4-chlorophenyl)-N-(2-fluoroanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6257271
(E)-3-(2-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2856066
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile
CID 1352322

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(1,3-benzodioxol-5-yl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The IUPAC name of (2E)-4-(1,3-benzodioxol-5-yl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide (CID 6049110) is (2E)-4-(1,3-benzodioxol-5-yl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2E)-4-(1,3-benzodioxol-5-yl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The canonical SMILES for (2E)-4-(1,3-benzodioxol-5-yl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide is N#C/C(=N\Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of (2E)-4-(1,3-benzodioxol-5-yl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide?
The InChIKey is VFGNJKQLTXOBJZ-LPYMAVHISA-N. The full InChI is InChI=1S/C18H11N5O4S/c19-8-13(22-21-12-3-1-2-4-15(12)23(24)25)18-20-14(9-28-18)11-5-6-16-17(7-11)27-10-26-16/h1-7,9,21H,10H2/b22-13+.
What are the key properties of (2E)-4-(1,3-benzodioxol-5-yl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide?
(2E)-4-(1,3-benzodioxol-5-yl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 393.38 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(1,3-benzodioxol-5-yl)-N-(2-nitroanilino)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 6049110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).