N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

C19H20N2O2S2 — CID 40791284

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCc1ccc(SCCNC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C19H20N2O2S2/c1-13-6-8-14(9-7-13)24-11-10-20-18(22)12-17-19(23)21-15-4-2-3-5-16(15)25-17/h2-9,17H,10-12H2,1H3,(H,20,22)(H,21,23)/t17-/m0/s1
InChIKeyWCXFRLRODHBFLN-KRWDZBQOSA-N
MW372.52 g/mol
LogP3.71
Rot. Bonds6

About N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 40791284) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID40791284
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCc1ccc(SCCNC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C19H20N2O2S2/c1-13-6-8-14(9-7-13)24-11-10-20-18(22)12-17-19(23)21-15-4-2-3-5-16(15)25-17/h2-9,17H,10-12H2,1H3,(H,20,22)(H,21,23)/t17-/m0/s1
InChIKeyWCXFRLRODHBFLN-KRWDZBQOSA-N
XLogP3.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.71
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

2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenylsulfanylpropyl)acetamide
CID 51161456
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-[2-(dimethylamino)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 40591425
N-[2-(2-methylphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 41013278
N,N-dimethyl-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
CID 94798573
N-(3-butoxypropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51165918
N-[2-(ethylamino)-2-oxoethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9224548
N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51297091
N-[3-(N-methylanilino)propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 27753834
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700800
N-[2-(3-fluorophenoxy)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55657436

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (CID 40791284) is N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is Cc1ccc(SCCNC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is WCXFRLRODHBFLN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c1-13-6-8-14(9-7-13)24-11-10-20-18(22)12-17-19(23)21-15-4-2-3-5-16(15)25-17/h2-9,17H,10-12H2,1H3,(H,20,22)(H,21,23)/t17-/m0/s1.
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 372.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 40791284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).