(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate

C21H13ClFNO3S — CID 16529461

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(F)cc1Cl
InChIInChI=1S/C21H13ClFNO3S/c22-15-11-13(23)9-10-14(15)21(26)27-12-20(25)24-16-5-1-3-7-18(16)28-19-8-4-2-6-17(19)24/h1-11H,12H2
InChIKeyNTCIYOPSBQLTOA-UHFFFAOYSA-N
MW413.86 g/mol
LogP5.47
Rot. Bonds3

About (2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate

(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate (PubChem CID 16529461) has the molecular formula C21H13ClFNO3S and a molecular weight of 413.86 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate
PubChem CID16529461
Molecular FormulaC21H13ClFNO3S
Molecular Weight413.86 g/mol
Exact Mass413.03
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(F)cc1Cl
InChIInChI=1S/C21H13ClFNO3S/c22-15-11-13(23)9-10-14(15)21(26)27-12-20(25)24-16-5-1-3-7-18(16)28-19-8-4-2-6-17(19)24/h1-11H,12H2
InChIKeyNTCIYOPSBQLTOA-UHFFFAOYSA-N
XLogP5.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.86
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxo-2-phenothiazin-10-ylethyl) 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
CID 25038882
(2-oxo-2-phenothiazin-10-ylethyl) 2-methoxybenzoate
CID 2586236
(2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate
CID 2351221
(2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate
CID 3438977
(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate
CID 23905777
(2-oxo-2-phenothiazin-10-ylethyl) 2-(2-fluorophenoxy)acetate
CID 7842440
(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2367280
ethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate
CID 28572191
[2-(methylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2416966
(2-oxo-2-phenothiazin-10-ylethyl) 2-(2,6-dichlorophenyl)acetate
CID 3608464
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2346530
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate (CID 16529461) is (2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate is O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(F)cc1Cl.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate?
The InChIKey is NTCIYOPSBQLTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFNO3S/c22-15-11-13(23)9-10-14(15)21(26)27-12-20(25)24-16-5-1-3-7-18(16)28-19-8-4-2-6-17(19)24/h1-11H,12H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate?
(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate has a molecular weight of 413.86 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 16529461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).