(2-oxo-2-phenothiazin-10-ylethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate

C26H22FNO3S — CID 2404571

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2cccc(F)c2)CCCC1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C26H22FNO3S/c27-19-9-7-8-18(16-19)26(14-5-6-15-26)25(30)31-17-24(29)28-20-10-1-3-12-22(20)32-23-13-4-2-11-21(23)28/h1-4,7-13,16H,5-6,14-15,17H2
InChIKeyCBRWHUSKTNYHRT-UHFFFAOYSA-N
MW447.53 g/mol
LogP6.01
Rot. Bonds4

About (2-oxo-2-phenothiazin-10-ylethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate

(2-oxo-2-phenothiazin-10-ylethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2404571) has the molecular formula C26H22FNO3S and a molecular weight of 447.53 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID2404571
Molecular FormulaC26H22FNO3S
Molecular Weight447.53 g/mol
Exact Mass447.13
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2cccc(F)c2)CCCC1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C26H22FNO3S/c27-19-9-7-8-18(16-19)26(14-5-6-15-26)25(30)31-17-24(29)28-20-10-1-3-12-22(20)32-23-13-4-2-11-21(23)28/h1-4,7-13,16H,5-6,14-15,17H2
InChIKeyCBRWHUSKTNYHRT-UHFFFAOYSA-N
XLogP6.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 2404571) is (2-oxo-2-phenothiazin-10-ylethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(c2cccc(F)c2)CCCC1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is CBRWHUSKTNYHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3S/c27-19-9-7-8-18(16-19)26(14-5-6-15-26)25(30)31-17-24(29)28-20-10-1-3-12-22(20)32-23-13-4-2-11-21(23)28/h1-4,7-13,16H,5-6,14-15,17H2.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
(2-oxo-2-phenothiazin-10-ylethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 6.01, 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) 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2404571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).