3-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-1,3-thiazolidin-4-one

C13H13ClN2O2S2 — CID 47024805

IUPAC3-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-1,3-thiazolidin-4-one
SMILESO=C1CSCN1CC(=O)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C13H13ClN2O2S2/c14-9-1-2-11-10(5-9)16(3-4-20-11)12(17)6-15-8-19-7-13(15)18/h1-2,5H,3-4,6-8H2
InChIKeyJACKRSCYVSEVQL-UHFFFAOYSA-N
MW328.85 g/mol
LogP2.31
Rot. Bonds2

About 3-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-1,3-thiazolidin-4-one

3-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-1,3-thiazolidin-4-one (PubChem CID 47024805) has the molecular formula C13H13ClN2O2S2 and a molecular weight of 328.85 g/mol. Its IUPAC name is 3-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-1,3-thiazolidin-4-one
PubChem CID47024805
Molecular FormulaC13H13ClN2O2S2
Molecular Weight328.85 g/mol
Exact Mass328.01
IUPAC Name3-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-1,3-thiazolidin-4-one
SMILESO=C1CSCN1CC(=O)N1CCSc2ccc(Cl)cc21
InChIInChI=1S/C13H13ClN2O2S2/c14-9-1-2-11-10(5-9)16(3-4-20-11)12(17)6-15-8-19-7-13(15)18/h1-2,5H,3-4,6-8H2
InChIKeyJACKRSCYVSEVQL-UHFFFAOYSA-N
XLogP2.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.85
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-1,3-thiazolidin-4-one (CID 47024805) is 3-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-1,3-thiazolidin-4-one is O=C1CSCN1CC(=O)N1CCSc2ccc(Cl)cc21.
What is the InChIKey of 3-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-1,3-thiazolidin-4-one?
The InChIKey is JACKRSCYVSEVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S2/c14-9-1-2-11-10(5-9)16(3-4-20-11)12(17)6-15-8-19-7-13(15)18/h1-2,5H,3-4,6-8H2.
What are the key properties of 3-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-1,3-thiazolidin-4-one?
3-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-1,3-thiazolidin-4-one has a molecular weight of 328.85 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 47024805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).