(2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C23H16N2O4S2 — CID 1238722

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESO=C(CSc1nc2ccccc2o1)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H16N2O4S2/c26-21(13-28-22(27)14-30-23-24-15-7-1-4-10-18(15)29-23)25-16-8-2-5-11-19(16)31-20-12-6-3-9-17(20)25/h1-12H,13-14H2
InChIKeyDFLHYWQEAAMUOY-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.29
Rot. Bonds5

About (2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

(2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 1238722) has the molecular formula C23H16N2O4S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID1238722
Molecular FormulaC23H16N2O4S2
Molecular Weight448.53 g/mol
Exact Mass448.06
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESO=C(CSc1nc2ccccc2o1)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H16N2O4S2/c26-21(13-28-22(27)14-30-23-24-15-7-1-4-10-18(15)29-23)25-16-8-2-5-11-19(16)31-20-12-6-3-9-17(20)25/h1-12H,13-14H2
InChIKeyDFLHYWQEAAMUOY-UHFFFAOYSA-N
XLogP5.29
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 4781189
1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 9458118
benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 690612
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836138
[2-(4-ethylphenyl)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836042
2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7835978
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836051
[2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836298
2-(2-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7835977
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836311
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 30016511
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7898841

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 1238722) is (2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is O=C(CSc1nc2ccccc2o1)OCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is DFLHYWQEAAMUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4S2/c26-21(13-28-22(27)14-30-23-24-15-7-1-4-10-18(15)29-23)25-16-8-2-5-11-19(16)31-20-12-6-3-9-17(20)25/h1-12H,13-14H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
(2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 448.53 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 1238722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).