4-[(2-fluorophenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide

C25H27FN3O3PS — CID 130445022

IUPAC4-[(2-fluorophenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=P1(C(c2ccccc2F)N2CCS(=O)(=O)CC2)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C25H27FN3O3PS/c26-24-14-8-7-13-23(24)25(27-17-19-34(31,32)20-18-27)33(30)28(21-9-3-1-4-10-21)15-16-29(33)22-11-5-2-6-12-22/h1-14,25H,15-20H2
InChIKeyLIYFNJZQPWNUSV-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.77
Rot. Bonds5

About 4-[(2-fluorophenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide

4-[(2-fluorophenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 130445022) has the molecular formula C25H27FN3O3PS and a molecular weight of 499.55 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(2-fluorophenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID130445022
Molecular FormulaC25H27FN3O3PS
Molecular Weight499.55 g/mol
Exact Mass499.15
IUPAC Name4-[(2-fluorophenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=P1(C(c2ccccc2F)N2CCS(=O)(=O)CC2)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C25H27FN3O3PS/c26-24-14-8-7-13-23(24)25(27-17-19-34(31,32)20-18-27)33(30)28(21-9-3-1-4-10-21)15-16-29(33)22-11-5-2-6-12-22/h1-14,25H,15-20H2
InChIKeyLIYFNJZQPWNUSV-UHFFFAOYSA-N
XLogP4.77
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(2-fluorophenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide (CID 130445022) is 4-[(2-fluorophenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(2-fluorophenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(2-fluorophenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide is O=P1(C(c2ccccc2F)N2CCS(=O)(=O)CC2)N(c2ccccc2)CCN1c1ccccc1.
What is the InChIKey of 4-[(2-fluorophenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is LIYFNJZQPWNUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN3O3PS/c26-24-14-8-7-13-23(24)25(27-17-19-34(31,32)20-18-27)33(30)28(21-9-3-1-4-10-21)15-16-29(33)22-11-5-2-6-12-22/h1-14,25H,15-20H2.
What are the key properties of 4-[(2-fluorophenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
4-[(2-fluorophenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 499.55 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 130445022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).