2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenothiazin-10-ylethanone

C21H14N2O2S2 — CID 1035430

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H14N2O2S2/c24-20(13-26-21-22-14-7-1-4-10-17(14)25-21)23-15-8-2-5-11-18(15)27-19-12-6-3-9-16(19)23/h1-12H,13H2
InChIKeyABKHXRBPKKSBDC-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.75
Rot. Bonds3

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenothiazin-10-ylethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenothiazin-10-ylethanone (PubChem CID 1035430) has the molecular formula C21H14N2O2S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenothiazin-10-ylethanone
PubChem CID1035430
Molecular FormulaC21H14N2O2S2
Molecular Weight390.49 g/mol
Exact Mass390.05
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H14N2O2S2/c24-20(13-26-21-22-14-7-1-4-10-17(14)25-21)23-15-8-2-5-11-18(15)27-19-12-6-3-9-16(19)23/h1-12H,13H2
InChIKeyABKHXRBPKKSBDC-UHFFFAOYSA-N
XLogP5.75
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenothiazin-10-ylethanone (CID 1035430) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenothiazin-10-ylethanone is O=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenothiazin-10-ylethanone?
The InChIKey is ABKHXRBPKKSBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2S2/c24-20(13-26-21-22-14-7-1-4-10-17(14)25-21)23-15-8-2-5-11-18(15)27-19-12-6-3-9-16(19)23/h1-12H,13H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenothiazin-10-ylethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenothiazin-10-ylethanone has a molecular weight of 390.49 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 1035430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).