(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate

C28H18ClNO4S — CID 23905777

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H18ClNO4S/c29-19-15-13-18(14-16-19)27(32)20-7-1-2-8-21(20)28(33)34-17-26(31)30-22-9-3-5-11-24(22)35-25-12-6-4-10-23(25)30/h1-16H,17H2
InChIKeyDFLPXJRZZWTYAG-UHFFFAOYSA-N
MW499.98 g/mol
LogP6.56
Rot. Bonds5

About (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate

(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate (PubChem CID 23905777) has the molecular formula C28H18ClNO4S and a molecular weight of 499.98 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate
PubChem CID23905777
Molecular FormulaC28H18ClNO4S
Molecular Weight499.98 g/mol
Exact Mass499.06
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H18ClNO4S/c29-19-15-13-18(14-16-19)27(32)20-7-1-2-8-21(20)28(33)34-17-26(31)30-22-9-3-5-11-24(22)35-25-12-6-4-10-23(25)30/h1-16H,17H2
InChIKeyDFLPXJRZZWTYAG-UHFFFAOYSA-N
XLogP6.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.98
LogP ≤ 56.56
H-Bond Donors ≤ 50
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) 4-bromobenzoate
CID 4211573
phenacyl 2-(4-chlorobenzoyl)benzoate
CID 2586328
(2-oxo-2-phenothiazin-10-ylethyl) 2-ethoxybenzoate
CID 8607701
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646
(2-oxo-2-phenothiazin-10-ylethyl) 2-chloro-4-fluorobenzoate
CID 16529461
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 16540395
(2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate
CID 2351221
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 23793601
benzyl 2-(4-chlorobenzoyl)benzoate
CID 2375754
[2-(cyclopropylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2630625

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate (CID 23905777) is (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate is O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate?
The InChIKey is DFLPXJRZZWTYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClNO4S/c29-19-15-13-18(14-16-19)27(32)20-7-1-2-8-21(20)28(33)34-17-26(31)30-22-9-3-5-11-24(22)35-25-12-6-4-10-23(25)30/h1-16H,17H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate?
(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate has a molecular weight of 499.98 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate is sourced from PubChem (CID 23905777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).