2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile

C9H5N3OS — CID 686137

IUPAC2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
SMILESN#CC(=NO)c1nc2ccccc2s1
InChIInChI=1S/C9H5N3OS/c10-5-7(12-13)9-11-6-3-1-2-4-8(6)14-9/h1-4,13H
InChIKeyUSOUGMJKPPEOEY-UHFFFAOYSA-N
MW203.23 g/mol
LogP2.00
Rot. Bonds1

About 2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile

2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile (PubChem CID 686137) has the molecular formula C9H5N3OS and a molecular weight of 203.23 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
PubChem CID686137
Molecular FormulaC9H5N3OS
Molecular Weight203.23 g/mol
Exact Mass203.02
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
SMILESN#CC(=NO)c1nc2ccccc2s1
InChIInChI=1S/C9H5N3OS/c10-5-7(12-13)9-11-6-3-1-2-4-8(6)14-9/h1-4,13H
InChIKeyUSOUGMJKPPEOEY-UHFFFAOYSA-N
XLogP2.00
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile;silver
CID 3496082
(2Z)-N-(4-hydroxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 136676135
N-(3,5-dichloro-4-hydroxyphenyl)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 135625989
(2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 8007555
N-hydroxy-1,3-benzothiazole-2-carboximidoyl chloride
CID 137226109
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
ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate
CID 166628427
(2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6109208
(2E)-N-[3-(trifluoromethyl)anilino]-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6296099
(2E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6262224
[[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate
CID 2311133

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile (CID 686137) is 2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile is N#CC(=NO)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile?
The InChIKey is USOUGMJKPPEOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3OS/c10-5-7(12-13)9-11-6-3-1-2-4-8(6)14-9/h1-4,13H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile?
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile has a molecular weight of 203.23 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile is sourced from PubChem (CID 686137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).