2-(2-oxo-2-phenothiazin-10-ylethoxy)benzoic acid

C21H15NO4S — CID 23740235

IUPAC2-(2-oxo-2-phenothiazin-10-ylethoxy)benzoic acid
SMILESO=C(O)c1ccccc1OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H15NO4S/c23-20(13-26-17-10-4-1-7-14(17)21(24)25)22-15-8-2-5-11-18(15)27-19-12-6-3-9-16(19)22/h1-12H,13H2,(H,24,25)
InChIKeyKKYBAEOUSLDROV-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.59
Rot. Bonds4

About 2-(2-oxo-2-phenothiazin-10-ylethoxy)benzoic acid

2-(2-oxo-2-phenothiazin-10-ylethoxy)benzoic acid (PubChem CID 23740235) has the molecular formula C21H15NO4S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-(2-oxo-2-phenothiazin-10-ylethoxy)benzoic acid.

Molecular Properties

Compound Name2-(2-oxo-2-phenothiazin-10-ylethoxy)benzoic acid
PubChem CID23740235
Molecular FormulaC21H15NO4S
Molecular Weight377.42 g/mol
Exact Mass377.07
IUPAC Name2-(2-oxo-2-phenothiazin-10-ylethoxy)benzoic acid
SMILESO=C(O)c1ccccc1OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H15NO4S/c23-20(13-26-17-10-4-1-7-14(17)21(24)25)22-15-8-2-5-11-18(15)27-19-12-6-3-9-16(19)22/h1-12H,13H2,(H,24,25)
InChIKeyKKYBAEOUSLDROV-UHFFFAOYSA-N
XLogP4.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxo-2-phenothiazin-10-ylethyl) 2-ethoxybenzoate
CID 8607701
(2-oxo-2-phenothiazin-10-ylethyl) 2-methoxybenzoate
CID 2586236
(2-oxo-2-phenothiazin-10-ylethyl) 2-(2-fluorophenoxy)acetate
CID 7842440
(2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate
CID 3438977
2-phenacyloxybenzoic acid
CID 23764826
2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464
2-(2-methoxy-2-oxoethoxy)benzoic acid
CID 11218054
(2-oxo-2-phenothiazin-10-ylethyl) butanoate
CID 2629114
(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate
CID 23905777
phenothiazine-10-carbonyl chloride;2-phenoxyacetyl chloride
CID 88803473
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
3-bromo-1-phenothiazin-10-ylpropan-1-one
CID 3487991

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-phenothiazin-10-ylethoxy)benzoic acid?
The IUPAC name of 2-(2-oxo-2-phenothiazin-10-ylethoxy)benzoic acid (CID 23740235) is 2-(2-oxo-2-phenothiazin-10-ylethoxy)benzoic acid.
What is the SMILES notation for 2-(2-oxo-2-phenothiazin-10-ylethoxy)benzoic acid?
The canonical SMILES for 2-(2-oxo-2-phenothiazin-10-ylethoxy)benzoic acid is O=C(O)c1ccccc1OCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(2-oxo-2-phenothiazin-10-ylethoxy)benzoic acid?
The InChIKey is KKYBAEOUSLDROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4S/c23-20(13-26-17-10-4-1-7-14(17)21(24)25)22-15-8-2-5-11-18(15)27-19-12-6-3-9-16(19)22/h1-12H,13H2,(H,24,25).
What are the key properties of 2-(2-oxo-2-phenothiazin-10-ylethoxy)benzoic acid?
2-(2-oxo-2-phenothiazin-10-ylethoxy)benzoic acid has a molecular weight of 377.42 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-phenothiazin-10-ylethoxy)benzoic acid is sourced from PubChem (CID 23740235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).