(NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine

C15H16N2OS2 — CID 98157282

IUPAC(NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine
SMILESO/N=C1\CCC=CCC[C@@H]1Sc1nc2ccccc2s1
InChIInChI=1S/C15H16N2OS2/c18-17-12-8-3-1-2-4-9-14(12)20-15-16-11-7-5-6-10-13(11)19-15/h1-2,5-7,10,14,18H,3-4,8-9H2/b2-1?,17-12+/t14-/m0/s1
InChIKeyFCWNNTCTCGAHLD-VVRGUVHJSA-N
MW304.44 g/mol
LogP4.72
Rot. Bonds2

About (NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine

(NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine (PubChem CID 98157282) has the molecular formula C15H16N2OS2 and a molecular weight of 304.44 g/mol. Its IUPAC name is (NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine
PubChem CID98157282
Molecular FormulaC15H16N2OS2
Molecular Weight304.44 g/mol
Exact Mass304.07
IUPAC Name(NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine
SMILESO/N=C1\CCC=CCC[C@@H]1Sc1nc2ccccc2s1
InChIInChI=1S/C15H16N2OS2/c18-17-12-8-3-1-2-4-9-14(12)20-15-16-11-7-5-6-10-13(11)19-15/h1-2,5-7,10,14,18H,3-4,8-9H2/b2-1?,17-12+/t14-/m0/s1
InChIKeyFCWNNTCTCGAHLD-VVRGUVHJSA-N
XLogP4.72
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(3,3-difluorocyclobutyl)sulfanyl-1,3-benzothiazole
CID 118868834
2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole
CID 16762346
2-piperidin-4-ylsulfanyl-1,3-benzothiazole;hydrochloride
CID 18538492
(3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol
CID 126847658
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole
CID 71637241
2-pyrrolidin-3-ylsulfanyl-1,3-benzothiazole
CID 62328809
2-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3-benzothiazole;hydrochloride
CID 71637240
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one
CID 2535034
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(2-iodophenyl)pyrrolidine-2,5-dione
CID 1371712
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine
CID 158162347
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine (CID 98157282) is (NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine is O/N=C1\CCC=CCC[C@@H]1Sc1nc2ccccc2s1.
What is the InChIKey of (NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine?
The InChIKey is FCWNNTCTCGAHLD-VVRGUVHJSA-N. The full InChI is InChI=1S/C15H16N2OS2/c18-17-12-8-3-1-2-4-9-14(12)20-15-16-11-7-5-6-10-13(11)19-15/h1-2,5-7,10,14,18H,3-4,8-9H2/b2-1?,17-12+/t14-/m0/s1.
What are the key properties of (NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine?
(NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine has a molecular weight of 304.44 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(8S)-8-(1,3-benzothiazol-2-ylsulfanyl)cyclooct-4-en-1-ylidene]hydroxylamine is sourced from PubChem (CID 98157282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).