6-chloro-2-[2-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one

C20H20ClN3O3S — CID 102557325

IUPAC6-chloro-2-[2-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(Cl)ccc2SC1CC(=O)N1CCC(OCc2ccncc2)C1
InChIInChI=1S/C20H20ClN3O3S/c21-14-1-2-17-16(9-14)23-20(26)18(28-17)10-19(25)24-8-5-15(11-24)27-12-13-3-6-22-7-4-13/h1-4,6-7,9,15,18H,5,8,10-12H2,(H,23,26)
InChIKeyYLEBCBAENTWSJZ-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.36
Rot. Bonds5

About 6-chloro-2-[2-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one

6-chloro-2-[2-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 102557325) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 6-chloro-2-[2-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-chloro-2-[2-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
PubChem CID102557325
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name6-chloro-2-[2-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(Cl)ccc2SC1CC(=O)N1CCC(OCc2ccncc2)C1
InChIInChI=1S/C20H20ClN3O3S/c21-14-1-2-17-16(9-14)23-20(26)18(28-17)10-19(25)24-8-5-15(11-24)27-12-13-3-6-22-7-4-13/h1-4,6-7,9,15,18H,5,8,10-12H2,(H,23,26)
InChIKeyYLEBCBAENTWSJZ-UHFFFAOYSA-N
XLogP3.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-chloro-2-[2-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one (CID 102557325) is 6-chloro-2-[2-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-chloro-2-[2-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-chloro-2-[2-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one is O=C1Nc2cc(Cl)ccc2SC1CC(=O)N1CCC(OCc2ccncc2)C1.
What is the InChIKey of 6-chloro-2-[2-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is YLEBCBAENTWSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c21-14-1-2-17-16(9-14)23-20(26)18(28-17)10-19(25)24-8-5-15(11-24)27-12-13-3-6-22-7-4-13/h1-4,6-7,9,15,18H,5,8,10-12H2,(H,23,26).
What are the key properties of 6-chloro-2-[2-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one?
6-chloro-2-[2-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 417.92 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 102557325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).