benzyl 2,2-difluoro-2-[10-(oxiran-2-ylmethyl)phenothiazin-2-yl]acetate

C24H19F2NO3S — CID 170107376

IUPACbenzyl 2,2-difluoro-2-[10-(oxiran-2-ylmethyl)phenothiazin-2-yl]acetate
SMILESO=C(OCc1ccccc1)C(F)(F)c1ccc2c(c1)N(CC1CO1)c1ccccc1S2
InChIInChI=1S/C24H19F2NO3S/c25-24(26,23(28)30-14-16-6-2-1-3-7-16)17-10-11-22-20(12-17)27(13-18-15-29-18)19-8-4-5-9-21(19)31-22/h1-12,18H,13-15H2
InChIKeyYJPNBJGETMLKFU-UHFFFAOYSA-N
MW439.48 g/mol
LogP5.52
Rot. Bonds6

About benzyl 2,2-difluoro-2-[10-(oxiran-2-ylmethyl)phenothiazin-2-yl]acetate

benzyl 2,2-difluoro-2-[10-(oxiran-2-ylmethyl)phenothiazin-2-yl]acetate (PubChem CID 170107376) has the molecular formula C24H19F2NO3S and a molecular weight of 439.48 g/mol. Its IUPAC name is benzyl 2,2-difluoro-2-[10-(oxiran-2-ylmethyl)phenothiazin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2,2-difluoro-2-[10-(oxiran-2-ylmethyl)phenothiazin-2-yl]acetate
PubChem CID170107376
Molecular FormulaC24H19F2NO3S
Molecular Weight439.48 g/mol
Exact Mass439.11
IUPAC Namebenzyl 2,2-difluoro-2-[10-(oxiran-2-ylmethyl)phenothiazin-2-yl]acetate
SMILESO=C(OCc1ccccc1)C(F)(F)c1ccc2c(c1)N(CC1CO1)c1ccccc1S2
InChIInChI=1S/C24H19F2NO3S/c25-24(26,23(28)30-14-16-6-2-1-3-7-16)17-10-11-22-20(12-17)27(13-18-15-29-18)19-8-4-5-9-21(19)31-22/h1-12,18H,13-15H2
InChIKeyYJPNBJGETMLKFU-UHFFFAOYSA-N
XLogP5.52
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-difluoro-2-[10-(oxiran-2-ylmethyl)phenothiazin-2-yl]acetate?
The IUPAC name of benzyl 2,2-difluoro-2-[10-(oxiran-2-ylmethyl)phenothiazin-2-yl]acetate (CID 170107376) is benzyl 2,2-difluoro-2-[10-(oxiran-2-ylmethyl)phenothiazin-2-yl]acetate.
What is the SMILES notation for benzyl 2,2-difluoro-2-[10-(oxiran-2-ylmethyl)phenothiazin-2-yl]acetate?
The canonical SMILES for benzyl 2,2-difluoro-2-[10-(oxiran-2-ylmethyl)phenothiazin-2-yl]acetate is O=C(OCc1ccccc1)C(F)(F)c1ccc2c(c1)N(CC1CO1)c1ccccc1S2.
What is the InChIKey of benzyl 2,2-difluoro-2-[10-(oxiran-2-ylmethyl)phenothiazin-2-yl]acetate?
The InChIKey is YJPNBJGETMLKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO3S/c25-24(26,23(28)30-14-16-6-2-1-3-7-16)17-10-11-22-20(12-17)27(13-18-15-29-18)19-8-4-5-9-21(19)31-22/h1-12,18H,13-15H2.
What are the key properties of benzyl 2,2-difluoro-2-[10-(oxiran-2-ylmethyl)phenothiazin-2-yl]acetate?
benzyl 2,2-difluoro-2-[10-(oxiran-2-ylmethyl)phenothiazin-2-yl]acetate has a molecular weight of 439.48 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-difluoro-2-[10-(oxiran-2-ylmethyl)phenothiazin-2-yl]acetate is sourced from PubChem (CID 170107376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).