2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate

C11H10NO3S- — CID 78429784

IUPAC2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate
SMILESCC(C(=O)[O-])C1Sc2ccccc2NC1=O
InChIInChI=1S/C11H11NO3S/c1-6(11(14)15)9-10(13)12-7-4-2-3-5-8(7)16-9/h2-6,9H,1H3,(H,12,13)(H,14,15)/p-1
InChIKeyZHJBCDJUOASXOM-UHFFFAOYSA-M
MW236.27 g/mol
LogP0.49
Rot. Bonds2

About 2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate

2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate (PubChem CID 78429784) has the molecular formula C11H10NO3S- and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate.

Molecular Properties

Compound Name2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate
PubChem CID78429784
Molecular FormulaC11H10NO3S-
Molecular Weight236.27 g/mol
Exact Mass236.04
IUPAC Name2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate
SMILESCC(C(=O)[O-])C1Sc2ccccc2NC1=O
InChIInChI=1S/C11H11NO3S/c1-6(11(14)15)9-10(13)12-7-4-2-3-5-8(7)16-9/h2-6,9H,1H3,(H,12,13)(H,14,15)/p-1
InChIKeyZHJBCDJUOASXOM-UHFFFAOYSA-M
XLogP0.49
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-hydroxy-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 69004783
N-(2-ethyl-6-methylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
CID 19164529
N-(2-methoxyphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
CID 19164538
(2S)-N-(2,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]propanamide
CID 2227143
2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one
CID 20968569
N-(3-chlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
CID 19164531
N-(2-methylcyclohexyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
CID 4079995
2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]-4H-1,4-benzothiazin-3-one
CID 3236732
(2R,3R)-3-[(1R)-1-hydroxyethyl]-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10799894
2-methyl-4H-1,4-benzothiazin-3-one;propane
CID 143681564
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
CID 19164513
N-(3-cyclohexylsulfanylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanamide
CID 5066342

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate?
The IUPAC name of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate (CID 78429784) is 2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate.
What is the SMILES notation for 2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate?
The canonical SMILES for 2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate is CC(C(=O)[O-])C1Sc2ccccc2NC1=O.
What is the InChIKey of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate?
The InChIKey is ZHJBCDJUOASXOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11NO3S/c1-6(11(14)15)9-10(13)12-7-4-2-3-5-8(7)16-9/h2-6,9H,1H3,(H,12,13)(H,14,15)/p-1.
What are the key properties of 2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate?
2-(3-oxo-4H-1,4-benzothiazin-2-yl)propanoate has a molecular weight of 236.27 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 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)propanoate is sourced from PubChem (CID 78429784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).