(2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C15H17ClN2O3S — CID 94145780

IUPAC(2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESC[C@@H]1COCCN1C(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C15H17ClN2O3S/c1-9-8-21-5-4-18(9)14(19)7-13-15(20)17-11-6-10(16)2-3-12(11)22-13/h2-3,6,9,13H,4-5,7-8H2,1H3,(H,17,20)/t9-,13+/m1/s1
InChIKeySKSXMOQZGPIGJH-RNCFNFMXSA-N
MW340.83 g/mol
LogP2.39
Rot. Bonds2

About (2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

(2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 94145780) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is (2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID94145780
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name(2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESC[C@@H]1COCCN1C(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C15H17ClN2O3S/c1-9-8-21-5-4-18(9)14(19)7-13-15(20)17-11-6-10(16)2-3-12(11)22-13/h2-3,6,9,13H,4-5,7-8H2,1H3,(H,17,20)/t9-,13+/m1/s1
InChIKeySKSXMOQZGPIGJH-RNCFNFMXSA-N
XLogP2.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

(2R)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 94145778
6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55588937
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)acetamide
CID 16613188
6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 17393034
(2R)-2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 99697094
(2R)-6-chloro-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25388740
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119631476
6-chloro-2-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]-4H-1,4-benzothiazin-3-one
CID 48689401
2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 120819327
2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177844
1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-N-methylpiperidine-4-carboxamide
CID 55518192
2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide
CID 42123683

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 94145780) is (2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is C[C@@H]1COCCN1C(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O.
What is the InChIKey of (2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is SKSXMOQZGPIGJH-RNCFNFMXSA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c1-9-8-21-5-4-18(9)14(19)7-13-15(20)17-11-6-10(16)2-3-12(11)22-13/h2-3,6,9,13H,4-5,7-8H2,1H3,(H,17,20)/t9-,13+/m1/s1.
What are the key properties of (2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
(2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 340.83 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 94145780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).