(NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]hydroxylamine

C9H10N2OS2 — CID 5405669

IUPAC(NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]hydroxylamine
SMILESO/N=c1/sc2ccccc2n1CCS
InChIInChI=1S/C9H10N2OS2/c12-10-9-11(5-6-13)7-3-1-2-4-8(7)14-9/h1-4,12-13H,5-6H2/b10-9+
InChIKeyLOXRZEGJJDSLSP-MDZDMXLPSA-N
MW226.33 g/mol
LogP1.92
Rot. Bonds2

About (NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]hydroxylamine

(NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]hydroxylamine (PubChem CID 5405669) has the molecular formula C9H10N2OS2 and a molecular weight of 226.33 g/mol. Its IUPAC name is (NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]hydroxylamine
PubChem CID5405669
Molecular FormulaC9H10N2OS2
Molecular Weight226.33 g/mol
Exact Mass226.02
IUPAC Name(NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]hydroxylamine
SMILESO/N=c1/sc2ccccc2n1CCS
InChIInChI=1S/C9H10N2OS2/c12-10-9-11(5-6-13)7-3-1-2-4-8(7)14-9/h1-4,12-13H,5-6H2/b10-9+
InChIKeyLOXRZEGJJDSLSP-MDZDMXLPSA-N
XLogP1.92
TPSA37.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-2-benzothiazolone hydrazone hydrochloride
CID 9575839
3-methylbenzothiazol-2(3H)-one hydrazone
CID 14319
3-Methyl-2-benzothiazolinone hydrazone hydrochloride
CID 78041
3-Methyl-1,3-benzothiazol-2(3H)-imine
CID 84642
(1E)-3-(2-thioxo-1,3-benzothiazol-3(2H)-yl)propanal oxime
CID 9554417
3-Methyl-2-benzothiazolone hydrazone
CID 5782694
3-Prop-2-enyl-1,3-benzothiazole-2-thione
CID 332007
3-Methyl-2-benzothiazolinone hydrazone hydrochloride monohydrate
CID 6364530
3-Methyl-2-benzothiazolinone hydrazone
CID 5359575
N-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)aniline
CID 838370
(Z)-S-(2-((3-ethylbenzo[d]thiazol-2(3H)-ylidene)amino)-2-oxoethyl) ethanethioate
CID 3237316
3-(Prop-2-yn-1-yl)-2,3-dihydro-1,3-benzothiazol-2-imine
CID 11601451

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]hydroxylamine (CID 5405669) is (NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]hydroxylamine is O/N=c1/sc2ccccc2n1CCS.
What is the InChIKey of (NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]hydroxylamine?
The InChIKey is LOXRZEGJJDSLSP-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H10N2OS2/c12-10-9-11(5-6-13)7-3-1-2-4-8(7)14-9/h1-4,12-13H,5-6H2/b10-9+.
What are the key properties of (NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]hydroxylamine?
(NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]hydroxylamine has a molecular weight of 226.33 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-(2-sulfanylethyl)-1,3-benzothiazol-2-ylidene]hydroxylamine is sourced from PubChem (CID 5405669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).