(2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate

C21H14BrNO3S — CID 4211573

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C21H14BrNO3S/c22-15-11-9-14(10-12-15)21(25)26-13-20(24)23-16-5-1-3-7-18(16)27-19-8-4-2-6-17(19)23/h1-12H,13H2
InChIKeyPXCRVHXIEKFZFK-UHFFFAOYSA-N
MW440.32 g/mol
LogP5.44
Rot. Bonds3

About (2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate

(2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate (PubChem CID 4211573) has the molecular formula C21H14BrNO3S and a molecular weight of 440.32 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate
PubChem CID4211573
Molecular FormulaC21H14BrNO3S
Molecular Weight440.32 g/mol
Exact Mass438.99
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate
SMILESO=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C21H14BrNO3S/c22-15-11-9-14(10-12-15)21(25)26-13-20(24)23-16-5-1-3-7-18(16)27-19-8-4-2-6-17(19)23/h1-12H,13H2
InChIKeyPXCRVHXIEKFZFK-UHFFFAOYSA-N
XLogP5.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.32
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646
(2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate
CID 2597277
(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate
CID 8009407
(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate
CID 23905777
(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) 3-hydroxynaphthalene-2-carboxylate
CID 2351221
(2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate
CID 27749154
(2-oxo-2-phenothiazin-10-ylethyl) butanoate
CID 2629114
(2-oxo-2-phenothiazin-10-ylethyl) 2-ethoxybenzoate
CID 8607701
(2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate
CID 4999906
(2-oxo-2-phenothiazin-10-ylethyl) 2H-chromene-3-carboxylate
CID 8742264

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate (CID 4211573) is (2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate is O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate?
The InChIKey is PXCRVHXIEKFZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNO3S/c22-15-11-9-14(10-12-15)21(25)26-13-20(24)23-16-5-1-3-7-18(16)27-19-8-4-2-6-17(19)23/h1-12H,13H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate?
(2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate has a molecular weight of 440.32 g/mol, XLogP of 5.44, 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) 4-bromobenzoate is sourced from PubChem (CID 4211573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).