methyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate

C17H19ClN2O4S — CID 166219259

IUPACmethyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C)CCN(C(=O)CC2Sc3ccc(Cl)cc3NC2=O)C1
InChIInChI=1S/C17H19ClN2O4S/c1-17(16(23)24-2)5-6-20(9-17)14(21)8-13-15(22)19-11-7-10(18)3-4-12(11)25-13/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,19,22)
InChIKeyQIOKHYPZAGFKNE-UHFFFAOYSA-N
MW382.87 g/mol
LogP2.55
Rot. Bonds3

About methyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate

methyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate (PubChem CID 166219259) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 g/mol. Its IUPAC name is methyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate
PubChem CID166219259
Molecular FormulaC17H19ClN2O4S
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC Namemethyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C)CCN(C(=O)CC2Sc3ccc(Cl)cc3NC2=O)C1
InChIInChI=1S/C17H19ClN2O4S/c1-17(16(23)24-2)5-6-20(9-17)14(21)8-13-15(22)19-11-7-10(18)3-4-12(11)25-13/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,19,22)
InChIKeyQIOKHYPZAGFKNE-UHFFFAOYSA-N
XLogP2.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate with MolForge

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Related Compounds

2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 120819327
6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55588937
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-N-methylpiperidine-4-carboxamide
CID 55518192
6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 17393034
(2R)-6-chloro-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25388740
(2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 31882203
6-chloro-2-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]-4H-1,4-benzothiazin-3-one
CID 48689401
6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119622186
2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177844
6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55954459
2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 71888077

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate (CID 166219259) is methyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate is COC(=O)C1(C)CCN(C(=O)CC2Sc3ccc(Cl)cc3NC2=O)C1.
What is the InChIKey of methyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate?
The InChIKey is QIOKHYPZAGFKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c1-17(16(23)24-2)5-6-20(9-17)14(21)8-13-15(22)19-11-7-10(18)3-4-12(11)25-13/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,19,22).
What are the key properties of methyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate?
methyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate has a molecular weight of 382.87 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 166219259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).