4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile

C23H22F2N2O3S — CID 118227320

IUPAC4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(C(CO)CCC#N)cc1F
InChIInChI=1S/C23H22F2N2O3S/c1-14-21(29)22(30)23(15-6-3-2-4-7-15)31-27(14)12-17-10-20(25)18(11-19(17)24)16(13-28)8-5-9-26/h2-4,6-7,10-11,14,16,23,28H,5,8,12-13H2,1H3/t14-,16?,23+/m0/s1
InChIKeyAODQKNNAJALNKK-POVMCDHCSA-N
MW444.50 g/mol
LogP4.08
Rot. Bonds7

About 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile

4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile (PubChem CID 118227320) has the molecular formula C23H22F2N2O3S and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile.

Molecular Properties

Compound Name4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile
PubChem CID118227320
Molecular FormulaC23H22F2N2O3S
Molecular Weight444.50 g/mol
Exact Mass444.13
IUPAC Name4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(C(CO)CCC#N)cc1F
InChIInChI=1S/C23H22F2N2O3S/c1-14-21(29)22(30)23(15-6-3-2-4-7-15)31-27(14)12-17-10-20(25)18(11-19(17)24)16(13-28)8-5-9-26/h2-4,6-7,10-11,14,16,23,28H,5,8,12-13H2,1H3/t14-,16?,23+/m0/s1
InChIKeyAODQKNNAJALNKK-POVMCDHCSA-N
XLogP4.08
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile?
The IUPAC name of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile (CID 118227320) is 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile.
What is the SMILES notation for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile?
The canonical SMILES for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile is C[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(C(CO)CCC#N)cc1F.
What is the InChIKey of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile?
The InChIKey is AODQKNNAJALNKK-POVMCDHCSA-N. The full InChI is InChI=1S/C23H22F2N2O3S/c1-14-21(29)22(30)23(15-6-3-2-4-7-15)31-27(14)12-17-10-20(25)18(11-19(17)24)16(13-28)8-5-9-26/h2-4,6-7,10-11,14,16,23,28H,5,8,12-13H2,1H3/t14-,16?,23+/m0/s1.
What are the key properties of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile?
4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile has a molecular weight of 444.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile is sourced from PubChem (CID 118227320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).