4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-3H-1,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol

C26H37N3O2S3 — CID 57287879

IUPAC4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-3H-1,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol
SMILESCCSC1(SCC)CN(CCCN2CCN(c3ccc(O)cc3)CC2)Sc2cccc(OC)c21
InChIInChI=1S/C26H37N3O2S3/c1-4-32-26(33-5-2)20-29(34-24-9-6-8-23(31-3)25(24)26)15-7-14-27-16-18-28(19-17-27)21-10-12-22(30)13-11-21/h6,8-13,30H,4-5,7,14-20H2,1-3H3
InChIKeyVIGRTZOYPDDUIC-UHFFFAOYSA-N
MW519.80 g/mol
LogP5.59
Rot. Bonds10

About 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-3H-1,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol

4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-3H-1,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol (PubChem CID 57287879) has the molecular formula C26H37N3O2S3 and a molecular weight of 519.80 g/mol. Its IUPAC name is 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-3H-1,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-3H-1,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol
PubChem CID57287879
Molecular FormulaC26H37N3O2S3
Molecular Weight519.80 g/mol
Exact Mass519.20
IUPAC Name4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-3H-1,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol
SMILESCCSC1(SCC)CN(CCCN2CCN(c3ccc(O)cc3)CC2)Sc2cccc(OC)c21
InChIInChI=1S/C26H37N3O2S3/c1-4-32-26(33-5-2)20-29(34-24-9-6-8-23(31-3)25(24)26)15-7-14-27-16-18-28(19-17-27)21-10-12-22(30)13-11-21/h6,8-13,30H,4-5,7,14-20H2,1-3H3
InChIKeyVIGRTZOYPDDUIC-UHFFFAOYSA-N
XLogP5.59
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.80
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-3H-1,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-3H-1,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol (CID 57287879) is 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-3H-1,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-3H-1,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-3H-1,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol is CCSC1(SCC)CN(CCCN2CCN(c3ccc(O)cc3)CC2)Sc2cccc(OC)c21.
What is the InChIKey of 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-3H-1,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol?
The InChIKey is VIGRTZOYPDDUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2S3/c1-4-32-26(33-5-2)20-29(34-24-9-6-8-23(31-3)25(24)26)15-7-14-27-16-18-28(19-17-27)21-10-12-22(30)13-11-21/h6,8-13,30H,4-5,7,14-20H2,1-3H3.
What are the key properties of 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-3H-1,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol?
4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-3H-1,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol has a molecular weight of 519.80 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4,4-bis(ethylsulfanyl)-5-methoxy-3H-1,2-benzothiazin-2-yl]propyl]piperazin-1-yl]phenol is sourced from PubChem (CID 57287879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).