1-[4-(hydroxyamino)-2,3-dihydro-1,5-benzothiazepin-8-yl]ethanone

C11H12N2O2S — CID 19899614

IUPAC1-[4-(hydroxyamino)-2,3-dihydro-1,5-benzothiazepin-8-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)SCCC(NO)=N2
InChIInChI=1S/C11H12N2O2S/c1-7(14)8-2-3-9-10(6-8)16-5-4-11(12-9)13-15/h2-3,6,15H,4-5H2,1H3,(H,12,13)
InChIKeyCCCWKTUZBJXRFM-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.39
Rot. Bonds1

About 1-[4-(hydroxyamino)-2,3-dihydro-1,5-benzothiazepin-8-yl]ethanone

1-[4-(hydroxyamino)-2,3-dihydro-1,5-benzothiazepin-8-yl]ethanone (PubChem CID 19899614) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 1-[4-(hydroxyamino)-2,3-dihydro-1,5-benzothiazepin-8-yl]ethanone.

Molecular Properties

Compound Name1-[4-(hydroxyamino)-2,3-dihydro-1,5-benzothiazepin-8-yl]ethanone
PubChem CID19899614
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name1-[4-(hydroxyamino)-2,3-dihydro-1,5-benzothiazepin-8-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)SCCC(NO)=N2
InChIInChI=1S/C11H12N2O2S/c1-7(14)8-2-3-9-10(6-8)16-5-4-11(12-9)13-15/h2-3,6,15H,4-5H2,1H3,(H,12,13)
InChIKeyCCCWKTUZBJXRFM-UHFFFAOYSA-N
XLogP2.39
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone
CID 19935487
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)ethanone
CID 178137541
1-(7-acetylanthracen-2-yl)ethanone
CID 139364083
potassium 4-acetyl-2-(hydroxycarbamoyl)phenolate
CID 23683368
methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate
CID 115098811
1-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)phenyl]ethanone;hydrochloride
CID 67730537
5-acetylindol-2-one
CID 150827961
N-(4-acetylphenyl)-N'-(4,5-dihydro-1,3-thiazol-2-yl)oxamide
CID 108514840
1-(4-acetylphenyl)ethanone;methane
CID 159515104
ethane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 123573357
1-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone
CID 130615296
1-(8,10-dimethyl-5,6,7,8-tetrahydrophenanthren-2-yl)ethanone
CID 101076430

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxyamino)-2,3-dihydro-1,5-benzothiazepin-8-yl]ethanone?
The IUPAC name of 1-[4-(hydroxyamino)-2,3-dihydro-1,5-benzothiazepin-8-yl]ethanone (CID 19899614) is 1-[4-(hydroxyamino)-2,3-dihydro-1,5-benzothiazepin-8-yl]ethanone.
What is the SMILES notation for 1-[4-(hydroxyamino)-2,3-dihydro-1,5-benzothiazepin-8-yl]ethanone?
The canonical SMILES for 1-[4-(hydroxyamino)-2,3-dihydro-1,5-benzothiazepin-8-yl]ethanone is CC(=O)c1ccc2c(c1)SCCC(NO)=N2.
What is the InChIKey of 1-[4-(hydroxyamino)-2,3-dihydro-1,5-benzothiazepin-8-yl]ethanone?
The InChIKey is CCCWKTUZBJXRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7(14)8-2-3-9-10(6-8)16-5-4-11(12-9)13-15/h2-3,6,15H,4-5H2,1H3,(H,12,13).
What are the key properties of 1-[4-(hydroxyamino)-2,3-dihydro-1,5-benzothiazepin-8-yl]ethanone?
1-[4-(hydroxyamino)-2,3-dihydro-1,5-benzothiazepin-8-yl]ethanone has a molecular weight of 236.30 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxyamino)-2,3-dihydro-1,5-benzothiazepin-8-yl]ethanone is sourced from PubChem (CID 19899614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).