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

C18H16F2N2O2S — CID 9231906

IUPACN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESC[C@H](NC(=O)C[C@@H]1Sc2ccccc2NC1=O)c1ccc(F)cc1F
InChIInChI=1S/C18H16F2N2O2S/c1-10(12-7-6-11(19)8-13(12)20)21-17(23)9-16-18(24)22-14-4-2-3-5-15(14)25-16/h2-8,10,16H,9H2,1H3,(H,21,23)(H,22,24)/t10-,16-/m0/s1
InChIKeyUCRYEHJASPXZCS-QFYYESIMSA-N
MW362.40 g/mol
LogP3.65
Rot. Bonds4

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

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 9231906) has the molecular formula C18H16F2N2O2S and a molecular weight of 362.40 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID9231906
Molecular FormulaC18H16F2N2O2S
Molecular Weight362.40 g/mol
Exact Mass362.09
IUPAC NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESC[C@H](NC(=O)C[C@@H]1Sc2ccccc2NC1=O)c1ccc(F)cc1F
InChIInChI=1S/C18H16F2N2O2S/c1-10(12-7-6-11(19)8-13(12)20)21-17(23)9-16-18(24)22-14-4-2-3-5-15(14)25-16/h2-8,10,16H,9H2,1H3,(H,21,23)(H,22,24)/t10-,16-/m0/s1
InChIKeyUCRYEHJASPXZCS-QFYYESIMSA-N
XLogP3.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9232458
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(3S)-2-oxo-1,3-dihydroindol-3-yl]acetamide
CID 98469126
N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55699860
N-(5-fluoro-2-methylphenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9211933
N-[(1R)-1-(furan-2-yl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9481930
2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26006978
(2R)-N-ethyl-2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]propanamide
CID 8751402
N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 52510370
(2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid
CID 125148931
N-[(4-fluorophenyl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 41074229
N-[cyclopentyl-(4-fluorophenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 60555107
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7609144

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (CID 9231906) is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is C[C@H](NC(=O)C[C@@H]1Sc2ccccc2NC1=O)c1ccc(F)cc1F.
What is the InChIKey of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is UCRYEHJASPXZCS-QFYYESIMSA-N. The full InChI is InChI=1S/C18H16F2N2O2S/c1-10(12-7-6-11(19)8-13(12)20)21-17(23)9-16-18(24)22-14-4-2-3-5-15(14)25-16/h2-8,10,16H,9H2,1H3,(H,21,23)(H,22,24)/t10-,16-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 362.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 9231906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).