6,13-bis[2-(2-methoxyethoxy)ethoxy]-[1,4]benzothiazino[2,3-b]phenothiazine

C28H30N2O6S2 — CID 144783549

IUPAC6,13-bis[2-(2-methoxyethoxy)ethoxy]-[1,4]benzothiazino[2,3-b]phenothiazine
SMILESCOCCOCCOc1c2c(c(OCCOCCOC)c3c1=Nc1ccccc1S3)=Nc1ccccc1S2
InChIInChI=1S/C28H30N2O6S2/c1-31-11-13-33-15-17-35-25-23-28(38-22-10-6-3-7-19(22)29-23)26(36-18-16-34-14-12-32-2)24-27(25)37-21-9-5-4-8-20(21)30-24/h3-10H,11-18H2,1-2H3
InChIKeyJBGUATZYWSAQIX-UHFFFAOYSA-N
MW554.69 g/mol
LogP4.60
Rot. Bonds14

About 6,13-bis[2-(2-methoxyethoxy)ethoxy]-[1,4]benzothiazino[2,3-b]phenothiazine

6,13-bis[2-(2-methoxyethoxy)ethoxy]-[1,4]benzothiazino[2,3-b]phenothiazine (PubChem CID 144783549) has the molecular formula C28H30N2O6S2 and a molecular weight of 554.69 g/mol. Its IUPAC name is 6,13-bis[2-(2-methoxyethoxy)ethoxy]-[1,4]benzothiazino[2,3-b]phenothiazine.

Molecular Properties

Compound Name6,13-bis[2-(2-methoxyethoxy)ethoxy]-[1,4]benzothiazino[2,3-b]phenothiazine
PubChem CID144783549
Molecular FormulaC28H30N2O6S2
Molecular Weight554.69 g/mol
Exact Mass554.15
IUPAC Name6,13-bis[2-(2-methoxyethoxy)ethoxy]-[1,4]benzothiazino[2,3-b]phenothiazine
SMILESCOCCOCCOc1c2c(c(OCCOCCOC)c3c1=Nc1ccccc1S3)=Nc1ccccc1S2
InChIInChI=1S/C28H30N2O6S2/c1-31-11-13-33-15-17-35-25-23-28(38-22-10-6-3-7-19(22)29-23)26(36-18-16-34-14-12-32-2)24-27(25)37-21-9-5-4-8-20(21)30-24/h3-10H,11-18H2,1-2H3
InChIKeyJBGUATZYWSAQIX-UHFFFAOYSA-N
XLogP4.60
TPSA80.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis[2-(2-methoxyethoxy)ethoxy]-[1,4]benzothiazino[2,3-b]phenothiazine?
The IUPAC name of 6,13-bis[2-(2-methoxyethoxy)ethoxy]-[1,4]benzothiazino[2,3-b]phenothiazine (CID 144783549) is 6,13-bis[2-(2-methoxyethoxy)ethoxy]-[1,4]benzothiazino[2,3-b]phenothiazine.
What is the SMILES notation for 6,13-bis[2-(2-methoxyethoxy)ethoxy]-[1,4]benzothiazino[2,3-b]phenothiazine?
The canonical SMILES for 6,13-bis[2-(2-methoxyethoxy)ethoxy]-[1,4]benzothiazino[2,3-b]phenothiazine is COCCOCCOc1c2c(c(OCCOCCOC)c3c1=Nc1ccccc1S3)=Nc1ccccc1S2.
What is the InChIKey of 6,13-bis[2-(2-methoxyethoxy)ethoxy]-[1,4]benzothiazino[2,3-b]phenothiazine?
The InChIKey is JBGUATZYWSAQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6S2/c1-31-11-13-33-15-17-35-25-23-28(38-22-10-6-3-7-19(22)29-23)26(36-18-16-34-14-12-32-2)24-27(25)37-21-9-5-4-8-20(21)30-24/h3-10H,11-18H2,1-2H3.
What are the key properties of 6,13-bis[2-(2-methoxyethoxy)ethoxy]-[1,4]benzothiazino[2,3-b]phenothiazine?
6,13-bis[2-(2-methoxyethoxy)ethoxy]-[1,4]benzothiazino[2,3-b]phenothiazine has a molecular weight of 554.69 g/mol, XLogP of 4.60, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[2-(2-methoxyethoxy)ethoxy]-[1,4]benzothiazino[2,3-b]phenothiazine is sourced from PubChem (CID 144783549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).