1-(2H-thiazin-3-yl)-10H-phenothiazine

C16H12N2S2 — CID 174549313

IUPAC1-(2H-thiazin-3-yl)-10H-phenothiazine
SMILESC1=CSNC(c2cccc3c2Nc2ccccc2S3)=C1
InChIInChI=1S/C16H12N2S2/c1-2-8-14-13(6-1)17-16-11(5-3-9-15(16)20-14)12-7-4-10-19-18-12/h1-10,17-18H
InChIKeyUJBASJQDXBFKOB-UHFFFAOYSA-N
MW296.42 g/mol
LogP5.00
Rot. Bonds1

About 1-(2H-thiazin-3-yl)-10H-phenothiazine

1-(2H-thiazin-3-yl)-10H-phenothiazine (PubChem CID 174549313) has the molecular formula C16H12N2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-(2H-thiazin-3-yl)-10H-phenothiazine.

Molecular Properties

Compound Name1-(2H-thiazin-3-yl)-10H-phenothiazine
PubChem CID174549313
Molecular FormulaC16H12N2S2
Molecular Weight296.42 g/mol
Exact Mass296.04
IUPAC Name1-(2H-thiazin-3-yl)-10H-phenothiazine
SMILESC1=CSNC(c2cccc3c2Nc2ccccc2S3)=C1
InChIInChI=1S/C16H12N2S2/c1-2-8-14-13(6-1)17-16-11(5-3-9-15(16)20-14)12-7-4-10-19-18-12/h1-10,17-18H
InChIKeyUJBASJQDXBFKOB-UHFFFAOYSA-N
XLogP5.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.42
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-thiazin-3-yl)-10H-phenothiazine?
The IUPAC name of 1-(2H-thiazin-3-yl)-10H-phenothiazine (CID 174549313) is 1-(2H-thiazin-3-yl)-10H-phenothiazine.
What is the SMILES notation for 1-(2H-thiazin-3-yl)-10H-phenothiazine?
The canonical SMILES for 1-(2H-thiazin-3-yl)-10H-phenothiazine is C1=CSNC(c2cccc3c2Nc2ccccc2S3)=C1.
What is the InChIKey of 1-(2H-thiazin-3-yl)-10H-phenothiazine?
The InChIKey is UJBASJQDXBFKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S2/c1-2-8-14-13(6-1)17-16-11(5-3-9-15(16)20-14)12-7-4-10-19-18-12/h1-10,17-18H.
What are the key properties of 1-(2H-thiazin-3-yl)-10H-phenothiazine?
1-(2H-thiazin-3-yl)-10H-phenothiazine has a molecular weight of 296.42 g/mol, XLogP of 5.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-thiazin-3-yl)-10H-phenothiazine is sourced from PubChem (CID 174549313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).