2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylsulfanylpropyl)acetamide

C19H20N2O2S2 — CID 51161456

IUPAC2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylsulfanylpropyl)acetamide
SMILESO=C(CC1Sc2ccccc2NC1=O)NCCCSc1ccccc1
InChIInChI=1S/C19H20N2O2S2/c22-18(20-11-6-12-24-14-7-2-1-3-8-14)13-17-19(23)21-15-9-4-5-10-16(15)25-17/h1-5,7-10,17H,6,11-13H2,(H,20,22)(H,21,23)
InChIKeyAKKSVDONYUVDIU-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.79
Rot. Bonds7

About 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylsulfanylpropyl)acetamide

2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylsulfanylpropyl)acetamide (PubChem CID 51161456) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylsulfanylpropyl)acetamide
PubChem CID51161456
Molecular FormulaC19H20N2O2S2
Molecular Weight372.51 g/mol
Exact Mass372.10
IUPAC Name2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylsulfanylpropyl)acetamide
SMILESO=C(CC1Sc2ccccc2NC1=O)NCCCSc1ccccc1
InChIInChI=1S/C19H20N2O2S2/c22-18(20-11-6-12-24-14-7-2-1-3-8-14)13-17-19(23)21-15-9-4-5-10-16(15)25-17/h1-5,7-10,17H,6,11-13H2,(H,20,22)(H,21,23)
InChIKeyAKKSVDONYUVDIU-UHFFFAOYSA-N
XLogP3.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 40791284
N-(3-butoxypropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51165918
N-[3-(N-methylanilino)propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 27753834
N-[3-(2-fluorophenoxy)propyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 17410958
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51297091
N-[2-(dimethylamino)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 40591425
N-[2-(4-chlorophenoxy)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 92785319
N,N-dimethyl-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
CID 94798573
N-[2-(2-methylphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 41013278
N-[2-(ethylamino)-2-oxoethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9224548
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9472922

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylsulfanylpropyl)acetamide?
The IUPAC name of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylsulfanylpropyl)acetamide (CID 51161456) is 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylsulfanylpropyl)acetamide?
The canonical SMILES for 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylsulfanylpropyl)acetamide is O=C(CC1Sc2ccccc2NC1=O)NCCCSc1ccccc1.
What is the InChIKey of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylsulfanylpropyl)acetamide?
The InChIKey is AKKSVDONYUVDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c22-18(20-11-6-12-24-14-7-2-1-3-8-14)13-17-19(23)21-15-9-4-5-10-16(15)25-17/h1-5,7-10,17H,6,11-13H2,(H,20,22)(H,21,23).
What are the key properties of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylsulfanylpropyl)acetamide?
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylsulfanylpropyl)acetamide has a molecular weight of 372.51 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylsulfanylpropyl)acetamide is sourced from PubChem (CID 51161456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).