2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-chlorophenothiazin-10-yl)ethanone

C21H13ClN2O2S2 — CID 1024691

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-chlorophenothiazin-10-yl)ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C21H13ClN2O2S2/c22-13-9-10-19-16(11-13)24(15-6-2-4-8-18(15)28-19)20(25)12-27-21-23-14-5-1-3-7-17(14)26-21/h1-11H,12H2
InChIKeyDYYJAZKIGMWODY-UHFFFAOYSA-N
MW424.93 g/mol
LogP6.40
Rot. Bonds3

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-chlorophenothiazin-10-yl)ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-chlorophenothiazin-10-yl)ethanone (PubChem CID 1024691) has the molecular formula C21H13ClN2O2S2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-chlorophenothiazin-10-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-chlorophenothiazin-10-yl)ethanone
PubChem CID1024691
Molecular FormulaC21H13ClN2O2S2
Molecular Weight424.93 g/mol
Exact Mass424.01
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-chlorophenothiazin-10-yl)ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C21H13ClN2O2S2/c22-13-9-10-19-16(11-13)24(15-6-2-4-8-18(15)28-19)20(25)12-27-21-23-14-5-1-3-7-17(14)26-21/h1-11H,12H2
InChIKeyDYYJAZKIGMWODY-UHFFFAOYSA-N
XLogP6.40
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 56.40
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-(2-chlorophenothiazin-10-yl)ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-chlorophenothiazin-10-yl)ethanone (CID 1024691) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-chlorophenothiazin-10-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-chlorophenothiazin-10-yl)ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-chlorophenothiazin-10-yl)ethanone is O=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-chlorophenothiazin-10-yl)ethanone?
The InChIKey is DYYJAZKIGMWODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O2S2/c22-13-9-10-19-16(11-13)24(15-6-2-4-8-18(15)28-19)20(25)12-27-21-23-14-5-1-3-7-17(14)26-21/h1-11H,12H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-chlorophenothiazin-10-yl)ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-chlorophenothiazin-10-yl)ethanone has a molecular weight of 424.93 g/mol, XLogP of 6.40, 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-(2-chlorophenothiazin-10-yl)ethanone is sourced from PubChem (CID 1024691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).