(2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide

C17H12N4O2S — CID 6262224

IUPAC(2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
SMILESN#C/C(=N\Nc1ccc2c(c1)OCCO2)c1nc2ccccc2s1
InChIInChI=1S/C17H12N4O2S/c18-10-13(17-19-12-3-1-2-4-16(12)24-17)21-20-11-5-6-14-15(9-11)23-8-7-22-14/h1-6,9,20H,7-8H2/b21-13+
InChIKeyLBKVCGXORWYEJZ-FYJGNVAPSA-N
MW336.38 g/mol
LogP3.41
Rot. Bonds3

About (2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide

(2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide (PubChem CID 6262224) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is (2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
PubChem CID6262224
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name(2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
SMILESN#C/C(=N\Nc1ccc2c(c1)OCCO2)c1nc2ccccc2s1
InChIInChI=1S/C17H12N4O2S/c18-10-13(17-19-12-3-1-2-4-16(12)24-17)21-20-11-5-6-14-15(9-11)23-8-7-22-14/h1-6,9,20H,7-8H2/b21-13+
InChIKeyLBKVCGXORWYEJZ-FYJGNVAPSA-N
XLogP3.41
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.41
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

N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 4047484
(2Z)-N-(4-hydroxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 136676135
N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 5063724
4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid
CID 2753523
(2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6296099
N-[3-(diethylsulfamoyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
CID 4190748
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
(2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6109208
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile;silver
CID 3496082
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine
CID 28832815
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 40650984
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide
CID 119099543

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide?
The IUPAC name of (2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide (CID 6262224) is (2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide?
The canonical SMILES for (2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide is N#C/C(=N\Nc1ccc2c(c1)OCCO2)c1nc2ccccc2s1.
What is the InChIKey of (2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide?
The InChIKey is LBKVCGXORWYEJZ-FYJGNVAPSA-N. The full InChI is InChI=1S/C17H12N4O2S/c18-10-13(17-19-12-3-1-2-4-16(12)24-17)21-20-11-5-6-14-15(9-11)23-8-7-22-14/h1-6,9,20H,7-8H2/b21-13+.
What are the key properties of (2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide?
(2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide has a molecular weight of 336.38 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 6262224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).