(2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate

C25H17NO4S — CID 2351221

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cc2ccccc2cc1O
InChIInChI=1S/C25H17NO4S/c27-21-14-17-8-2-1-7-16(17)13-18(21)25(29)30-15-24(28)26-19-9-3-5-11-22(19)31-23-12-6-4-10-20(23)26/h1-14,27H,15H2
InChIKeyFZUOMUPMWWFKCX-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.53
Rot. Bonds3

About (2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate

(2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate (PubChem CID 2351221) has the molecular formula C25H17NO4S and a molecular weight of 427.48 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate
PubChem CID2351221
Molecular FormulaC25H17NO4S
Molecular Weight427.48 g/mol
Exact Mass427.09
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cc2ccccc2cc1O
InChIInChI=1S/C25H17NO4S/c27-21-14-17-8-2-1-7-16(17)13-18(21)25(29)30-15-24(28)26-19-9-3-5-11-22(19)31-23-12-6-4-10-20(23)26/h1-14,27H,15H2
InChIKeyFZUOMUPMWWFKCX-UHFFFAOYSA-N
XLogP5.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate
CID 3438977
(2-oxo-2-phenothiazin-10-ylethyl) 2-methoxybenzoate
CID 2586236
(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate
CID 16529461
(2-oxo-2-phenothiazin-10-ylethyl) 2-ethoxybenzoate
CID 8607701
(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate
CID 23905777
(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate
CID 8009407
(2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate
CID 4211573
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646
(2-oxo-2-phenothiazin-10-ylethyl) 2-thiophen-2-ylquinoline-4-carboxylate
CID 3975599
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2630473
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2627836
(2-oxo-2-phenothiazin-10-ylethyl) butanoate
CID 2629114

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate (CID 2351221) is (2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate is O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cc2ccccc2cc1O.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is FZUOMUPMWWFKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO4S/c27-21-14-17-8-2-1-7-16(17)13-18(21)25(29)30-15-24(28)26-19-9-3-5-11-22(19)31-23-12-6-4-10-20(23)26/h1-14,27H,15H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate?
(2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 2351221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).