7,14-dihydro-[1,4]benzothiazino[2,3-b]phenothiazine

C18H12N2S2 — CID 14872058

IUPAC7,14-dihydro-[1,4]benzothiazino[2,3-b]phenothiazine
SMILESc1ccc2sc3cc4[nH]c5ccccc5sc4cc3[nH]c2c1
InChIInChI=1S/C18H12N2S2/c1-3-7-15-11(5-1)19-13-9-18-14(10-17(13)21-15)20-12-6-2-4-8-16(12)22-18/h1-10,19-20H
InChIKeyPYGHYTXNMNRMAB-UHFFFAOYSA-N
MW320.44 g/mol
LogP6.20
Rot. Bonds

About 7,14-dihydro-[1,4]benzothiazino[2,3-b]phenothiazine

7,14-dihydro-[1,4]benzothiazino[2,3-b]phenothiazine (PubChem CID 14872058) has the molecular formula C18H12N2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 7,14-dihydro-[1,4]benzothiazino[2,3-b]phenothiazine.

Molecular Properties

Compound Name7,14-dihydro-[1,4]benzothiazino[2,3-b]phenothiazine
PubChem CID14872058
Molecular FormulaC18H12N2S2
Molecular Weight320.44 g/mol
Exact Mass320.04
IUPAC Name7,14-dihydro-[1,4]benzothiazino[2,3-b]phenothiazine
SMILESc1ccc2sc3cc4[nH]c5ccccc5sc4cc3[nH]c2c1
InChIInChI=1S/C18H12N2S2/c1-3-7-15-11(5-1)19-13-9-18-14(10-17(13)21-15)20-12-6-2-4-8-16(12)22-18/h1-10,19-20H
InChIKeyPYGHYTXNMNRMAB-UHFFFAOYSA-N
XLogP6.20
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.44
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,14-dihydro-[1,4]benzothiazino[2,3-b]phenothiazine?
The IUPAC name of 7,14-dihydro-[1,4]benzothiazino[2,3-b]phenothiazine (CID 14872058) is 7,14-dihydro-[1,4]benzothiazino[2,3-b]phenothiazine.
What is the SMILES notation for 7,14-dihydro-[1,4]benzothiazino[2,3-b]phenothiazine?
The canonical SMILES for 7,14-dihydro-[1,4]benzothiazino[2,3-b]phenothiazine is c1ccc2sc3cc4[nH]c5ccccc5sc4cc3[nH]c2c1.
What is the InChIKey of 7,14-dihydro-[1,4]benzothiazino[2,3-b]phenothiazine?
The InChIKey is PYGHYTXNMNRMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2S2/c1-3-7-15-11(5-1)19-13-9-18-14(10-17(13)21-15)20-12-6-2-4-8-16(12)22-18/h1-10,19-20H.
What are the key properties of 7,14-dihydro-[1,4]benzothiazino[2,3-b]phenothiazine?
7,14-dihydro-[1,4]benzothiazino[2,3-b]phenothiazine has a molecular weight of 320.44 g/mol, XLogP of 6.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,14-dihydro-[1,4]benzothiazino[2,3-b]phenothiazine is sourced from PubChem (CID 14872058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).