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

C28H21NO3S — CID 23765646

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccc(C(=O)OCC(=O)N3c4ccccc4Sc4ccccc43)cc2)cc1
InChIInChI=1S/C28H21NO3S/c1-19-10-12-20(13-11-19)21-14-16-22(17-15-21)28(31)32-18-27(30)29-23-6-2-4-8-25(23)33-26-9-5-3-7-24(26)29/h2-17H,18H2,1H3
InChIKeySDVVOQYRJYJOIL-UHFFFAOYSA-N
MW451.55 g/mol
LogP6.65
Rot. Bonds4

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

(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate (PubChem CID 23765646) has the molecular formula C28H21NO3S and a molecular weight of 451.55 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
PubChem CID23765646
Molecular FormulaC28H21NO3S
Molecular Weight451.55 g/mol
Exact Mass451.12
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccc(C(=O)OCC(=O)N3c4ccccc4Sc4ccccc43)cc2)cc1
InChIInChI=1S/C28H21NO3S/c1-19-10-12-20(13-11-19)21-14-16-22(17-15-21)28(31)32-18-27(30)29-23-6-2-4-8-25(23)33-26-9-5-3-7-24(26)29/h2-17H,18H2,1H3
InChIKeySDVVOQYRJYJOIL-UHFFFAOYSA-N
XLogP6.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate
CID 4211573
(2-oxo-2-phenothiazin-10-ylethyl) 2-methoxybenzoate
CID 2586236
(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate
CID 8009407
(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-phenylphenyl)acetate
CID 3526658
(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate
CID 23905777
(2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate
CID 27749154
(2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate
CID 2597277
(2-oxo-2-phenothiazin-10-ylethyl) 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2373283
(2-oxo-2-phenothiazin-10-ylethyl) butanoate
CID 2629114
(2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate
CID 3438977
(2-oxo-2-phenothiazin-10-ylethyl) 2-ethoxybenzoate
CID 8607701
(2-oxo-2-phenothiazin-10-ylethyl) but-2-enoate
CID 4999906

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate (CID 23765646) is (2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate is Cc1ccc(-c2ccc(C(=O)OCC(=O)N3c4ccccc4Sc4ccccc43)cc2)cc1.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate?
The InChIKey is SDVVOQYRJYJOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO3S/c1-19-10-12-20(13-11-19)21-14-16-22(17-15-21)28(31)32-18-27(30)29-23-6-2-4-8-25(23)33-26-9-5-3-7-24(26)29/h2-17H,18H2,1H3.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate?
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate has a molecular weight of 451.55 g/mol, XLogP of 6.65, 4 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-(4-methylphenyl)benzoate is sourced from PubChem (CID 23765646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).