[4-(hydroxyamino)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

C18H18N2O4S — CID 19899609

IUPAC[4-(hydroxyamino)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccccc1C1Sc2ccccc2N=C(NO)C1OC(C)=O
InChIInChI=1S/C18H18N2O4S/c1-11(21)24-16-17(12-7-3-5-9-14(12)23-2)25-15-10-6-4-8-13(15)19-18(16)20-22/h3-10,16-17,22H,1-2H3,(H,19,20)
InChIKeyGQUPQVUKTGGPSE-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.48
Rot. Bonds3

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

[4-(hydroxyamino)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 19899609) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is [4-(hydroxyamino)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

Compound Name[4-(hydroxyamino)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
PubChem CID19899609
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name[4-(hydroxyamino)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
SMILESCOc1ccccc1C1Sc2ccccc2N=C(NO)C1OC(C)=O
InChIInChI=1S/C18H18N2O4S/c1-11(21)24-16-17(12-7-3-5-9-14(12)23-2)25-15-10-6-4-8-13(15)19-18(16)20-22/h3-10,16-17,22H,1-2H3,(H,19,20)
InChIKeyGQUPQVUKTGGPSE-UHFFFAOYSA-N
XLogP3.48
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(hydroxyamino)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S)-2-(2-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl] acetate
CID 10903010
N-[2-(4-methylphenyl)-2H-1,4-benzothiazin-3-yl]hydroxylamine
CID 11119154
N-[2-(2-nitrophenyl)-2H-1,4-benzothiazin-3-yl]hydroxylamine
CID 11023002
[(3R)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 70051343
[5-[2-[bis(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 154812415
(2R)-2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
CID 1485469
[(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(trideuteriomethyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride
CID 45039052
[(2S,3S)-5-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propan-2-yl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 54352869
[(2S,3S)-8-chloro-2-(4-methoxyphenyl)-5-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 57323127
[(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-2-(4-methoxyphenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-ium-3-yl] acetate
CID 54303176
3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748138
methyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate
CID 2052665

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxyamino)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The IUPAC name of [4-(hydroxyamino)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 19899609) is [4-(hydroxyamino)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.
What is the SMILES notation for [4-(hydroxyamino)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The canonical SMILES for [4-(hydroxyamino)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is COc1ccccc1C1Sc2ccccc2N=C(NO)C1OC(C)=O.
What is the InChIKey of [4-(hydroxyamino)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
The InChIKey is GQUPQVUKTGGPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-11(21)24-16-17(12-7-3-5-9-14(12)23-2)25-15-10-6-4-8-13(15)19-18(16)20-22/h3-10,16-17,22H,1-2H3,(H,19,20).
What are the key properties of [4-(hydroxyamino)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?
[4-(hydroxyamino)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 358.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxyamino)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 19899609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).