N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

C18H15Cl2FN2O2S — CID 9232458

IUPACN-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESC[C@H](NC(=O)C[C@H]1Sc2ccccc2NC1=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2FN2O2S/c1-9(10-6-13(21)12(20)7-11(10)19)22-17(24)8-16-18(25)23-14-4-2-3-5-15(14)26-16/h2-7,9,16H,8H2,1H3,(H,22,24)(H,23,25)/t9-,16+/m0/s1
InChIKeyJEVSSXVREVSJRG-XXFAHNHDSA-N
MW413.30 g/mol
LogP4.81
Rot. Bonds4

About N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 9232458) has the molecular formula C18H15Cl2FN2O2S and a molecular weight of 413.30 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID9232458
Molecular FormulaC18H15Cl2FN2O2S
Molecular Weight413.30 g/mol
Exact Mass412.02
IUPAC NameN-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESC[C@H](NC(=O)C[C@H]1Sc2ccccc2NC1=O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2FN2O2S/c1-9(10-6-13(21)12(20)7-11(10)19)22-17(24)8-16-18(25)23-14-4-2-3-5-15(14)26-16/h2-7,9,16H,8H2,1H3,(H,22,24)(H,23,25)/t9-,16+/m0/s1
InChIKeyJEVSSXVREVSJRG-XXFAHNHDSA-N
XLogP4.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9231906
N-[1-[2-(methanesulfonamido)phenyl]ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55699860
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7609144
N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 52510370
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
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9218867
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 26006980
(2R)-3-methyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]butanoic acid
CID 125148931
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55510985
N-(4-chloro-2-fluorophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9211540
N-(3-chloro-2-fluorophenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9146240

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (CID 9232458) is N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is C[C@H](NC(=O)C[C@H]1Sc2ccccc2NC1=O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is JEVSSXVREVSJRG-XXFAHNHDSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O2S/c1-9(10-6-13(21)12(20)7-11(10)19)22-17(24)8-16-18(25)23-14-4-2-3-5-15(14)26-16/h2-7,9,16H,8H2,1H3,(H,22,24)(H,23,25)/t9-,16+/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 413.30 g/mol, XLogP of 4.81, 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-dichloro-5-fluorophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 9232458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).