N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide

C16H10N4O2S — CID 4047484

IUPACN-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
SMILESN#CC(=NNc1ccc2c(c1)OCO2)c1nc2ccccc2s1
InChIInChI=1S/C16H10N4O2S/c17-8-12(16-18-11-3-1-2-4-15(11)23-16)20-19-10-5-6-13-14(7-10)22-9-21-13/h1-7,19H,9H2
InChIKeyUGWBXMJOJVBOIL-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.36
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide

N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide (PubChem CID 4047484) has the molecular formula C16H10N4O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
PubChem CID4047484
Molecular FormulaC16H10N4O2S
Molecular Weight322.35 g/mol
Exact Mass322.05
IUPAC NameN-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
SMILESN#CC(=NNc1ccc2c(c1)OCO2)c1nc2ccccc2s1
InChIInChI=1S/C16H10N4O2S/c17-8-12(16-18-11-3-1-2-4-15(11)23-16)20-19-10-5-6-13-14(7-10)22-9-21-13/h1-7,19H,9H2
InChIKeyUGWBXMJOJVBOIL-UHFFFAOYSA-N
XLogP3.36
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.36
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)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6262224
(2Z)-N-(4-hydroxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 136676135
(2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 8007555
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
4-(1,3-benzodioxol-5-yl)-N-(4-methylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 4202045
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
2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3125365
N-(1,3-benzodioxol-5-yl)-2-[1,3-benzothiazol-2-yl(methyl)amino]acetamide
CID 90605436

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide?
The IUPAC name of N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide (CID 4047484) is N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide is N#CC(=NNc1ccc2c(c1)OCO2)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide?
The InChIKey is UGWBXMJOJVBOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2S/c17-8-12(16-18-11-3-1-2-4-15(11)23-16)20-19-10-5-6-13-14(7-10)22-9-21-13/h1-7,19H,9H2.
What are the key properties of N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide?
N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide has a molecular weight of 322.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 4047484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).