4-[4-[2-(1',1'-dioxospiro[1,3-dithiolane-2,4'-3H-1λ6,2-benzothiazine]-2'-yl)ethyl]piperazin-1-yl]phenol

C22H27N3O3S3 — CID 20608614

IUPAC4-[4-[2-(1',1'-dioxospiro[1,3-dithiolane-2,4'-3H-1λ6,2-benzothiazine]-2'-yl)ethyl]piperazin-1-yl]phenol
SMILESO=S1(=O)c2ccccc2C2(CN1CCN1CCN(c3ccc(O)cc3)CC1)SCCS2
InChIInChI=1S/C22H27N3O3S3/c26-19-7-5-18(6-8-19)24-12-9-23(10-13-24)11-14-25-17-22(29-15-16-30-22)20-3-1-2-4-21(20)31(25,27)28/h1-8,26H,9-17H2
InChIKeyGQKLWTUKWHFQPM-UHFFFAOYSA-N
MW477.68 g/mol
LogP2.85
Rot. Bonds4

About 4-[4-[2-(1',1'-dioxospiro[1,3-dithiolane-2,4'-3H-1λ6,2-benzothiazine]-2'-yl)ethyl]piperazin-1-yl]phenol

4-[4-[2-(1',1'-dioxospiro[1,3-dithiolane-2,4'-3H-1λ6,2-benzothiazine]-2'-yl)ethyl]piperazin-1-yl]phenol (PubChem CID 20608614) has the molecular formula C22H27N3O3S3 and a molecular weight of 477.68 g/mol. Its IUPAC name is 4-[4-[2-(1',1'-dioxospiro[1,3-dithiolane-2,4'-3H-1λ6,2-benzothiazine]-2'-yl)ethyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[2-(1',1'-dioxospiro[1,3-dithiolane-2,4'-3H-1λ6,2-benzothiazine]-2'-yl)ethyl]piperazin-1-yl]phenol
PubChem CID20608614
Molecular FormulaC22H27N3O3S3
Molecular Weight477.68 g/mol
Exact Mass477.12
IUPAC Name4-[4-[2-(1',1'-dioxospiro[1,3-dithiolane-2,4'-3H-1λ6,2-benzothiazine]-2'-yl)ethyl]piperazin-1-yl]phenol
SMILESO=S1(=O)c2ccccc2C2(CN1CCN1CCN(c3ccc(O)cc3)CC1)SCCS2
InChIInChI=1S/C22H27N3O3S3/c26-19-7-5-18(6-8-19)24-12-9-23(10-13-24)11-14-25-17-22(29-15-16-30-22)20-3-1-2-4-21(20)31(25,27)28/h1-8,26H,9-17H2
InChIKeyGQKLWTUKWHFQPM-UHFFFAOYSA-N
XLogP2.85
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.68
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1',1'-dioxospiro[1,3-dithiolane-2,4'-3H-1λ6,2-benzothiazine]-2'-yl)ethyl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[2-(1',1'-dioxospiro[1,3-dithiolane-2,4'-3H-1λ6,2-benzothiazine]-2'-yl)ethyl]piperazin-1-yl]phenol (CID 20608614) is 4-[4-[2-(1',1'-dioxospiro[1,3-dithiolane-2,4'-3H-1λ6,2-benzothiazine]-2'-yl)ethyl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[2-(1',1'-dioxospiro[1,3-dithiolane-2,4'-3H-1λ6,2-benzothiazine]-2'-yl)ethyl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[2-(1',1'-dioxospiro[1,3-dithiolane-2,4'-3H-1λ6,2-benzothiazine]-2'-yl)ethyl]piperazin-1-yl]phenol is O=S1(=O)c2ccccc2C2(CN1CCN1CCN(c3ccc(O)cc3)CC1)SCCS2.
What is the InChIKey of 4-[4-[2-(1',1'-dioxospiro[1,3-dithiolane-2,4'-3H-1λ6,2-benzothiazine]-2'-yl)ethyl]piperazin-1-yl]phenol?
The InChIKey is GQKLWTUKWHFQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S3/c26-19-7-5-18(6-8-19)24-12-9-23(10-13-24)11-14-25-17-22(29-15-16-30-22)20-3-1-2-4-21(20)31(25,27)28/h1-8,26H,9-17H2.
What are the key properties of 4-[4-[2-(1',1'-dioxospiro[1,3-dithiolane-2,4'-3H-1λ6,2-benzothiazine]-2'-yl)ethyl]piperazin-1-yl]phenol?
4-[4-[2-(1',1'-dioxospiro[1,3-dithiolane-2,4'-3H-1λ6,2-benzothiazine]-2'-yl)ethyl]piperazin-1-yl]phenol has a molecular weight of 477.68 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1',1'-dioxospiro[1,3-dithiolane-2,4'-3H-1λ6,2-benzothiazine]-2'-yl)ethyl]piperazin-1-yl]phenol is sourced from PubChem (CID 20608614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).