(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate

C22H17NO4S — CID 8009407

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C22H17NO4S/c1-26-16-8-6-7-15(13-16)22(25)27-14-21(24)23-17-9-2-4-11-19(17)28-20-12-5-3-10-18(20)23/h2-13H,14H2,1H3
InChIKeyJFGUQXCUYOENIM-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.68
Rot. Bonds4

About (2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate

(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate (PubChem CID 8009407) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate
PubChem CID8009407
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C22H17NO4S/c1-26-16-8-6-7-15(13-16)22(25)27-14-21(24)23-17-9-2-4-11-19(17)28-20-12-5-3-10-18(20)23/h2-13H,14H2,1H3
InChIKeyJFGUQXCUYOENIM-UHFFFAOYSA-N
XLogP4.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate
CID 27749154
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646
(2-oxo-2-phenothiazin-10-ylethyl) 4-bromobenzoate
CID 4211573
(2-oxo-2-phenothiazin-10-ylethyl) 1,3-benzothiazole-6-carboxylate
CID 2597277
(2-oxo-2-phenothiazin-10-ylethyl) 3-hydroxynaphthalene-2-carboxylate
CID 2351221
(2-oxo-2-phenothiazin-10-ylethyl) naphthalene-1-carboxylate
CID 3438977
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate
CID 2097878
(2-oxo-2-phenothiazin-10-ylethyl) butanoate
CID 2629114
(2-oxo-2-phenothiazin-10-ylethyl) 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23915831
[2-oxo-2-(4-phenylphenyl)ethyl] 3-methoxybenzoate
CID 795003
(2-oxo-2-phenothiazin-10-ylethyl) 2-ethoxybenzoate
CID 8607701
(4-methoxyphenyl)-phenothiazin-10-ylmethanone
CID 1237217

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate (CID 8009407) is (2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate?
The InChIKey is JFGUQXCUYOENIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c1-26-16-8-6-7-15(13-16)22(25)27-14-21(24)23-17-9-2-4-11-19(17)28-20-12-5-3-10-18(20)23/h2-13H,14H2,1H3.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate?
(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate has a molecular weight of 391.45 g/mol, XLogP of 4.68, 4 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) 3-methoxybenzoate is sourced from PubChem (CID 8009407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).