3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol

C26H33F2NO5S — CID 123315439

IUPAC3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(OCCCO)CCOCC2)cc1F
InChIInChI=1S/C26H33F2NO5S/c1-19-8-9-25(20-6-3-2-4-7-20)35(31,32)29(19)18-21-16-24(28)22(17-23(21)27)26(34-13-5-12-30)10-14-33-15-11-26/h2-4,6-7,16-17,19,25,30H,5,8-15,18H2,1H3
InChIKeyPJXMHJTYURREJD-UHFFFAOYSA-N
MW509.62 g/mol
LogP4.42
Rot. Bonds8

About 3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol

3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol (PubChem CID 123315439) has the molecular formula C26H33F2NO5S and a molecular weight of 509.62 g/mol. Its IUPAC name is 3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol
PubChem CID123315439
Molecular FormulaC26H33F2NO5S
Molecular Weight509.62 g/mol
Exact Mass509.20
IUPAC Name3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(OCCCO)CCOCC2)cc1F
InChIInChI=1S/C26H33F2NO5S/c1-19-8-9-25(20-6-3-2-4-7-20)35(31,32)29(19)18-21-16-24(28)22(17-23(21)27)26(34-13-5-12-30)10-14-33-15-11-26/h2-4,6-7,16-17,19,25,30H,5,8-15,18H2,1H3
InChIKeyPJXMHJTYURREJD-UHFFFAOYSA-N
XLogP4.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol?
The IUPAC name of 3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol (CID 123315439) is 3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol?
The canonical SMILES for 3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(OCCCO)CCOCC2)cc1F.
What is the InChIKey of 3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol?
The InChIKey is PJXMHJTYURREJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2NO5S/c1-19-8-9-25(20-6-3-2-4-7-20)35(31,32)29(19)18-21-16-24(28)22(17-23(21)27)26(34-13-5-12-30)10-14-33-15-11-26/h2-4,6-7,16-17,19,25,30H,5,8-15,18H2,1H3.
What are the key properties of 3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol?
3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol has a molecular weight of 509.62 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]oxypropan-1-ol is sourced from PubChem (CID 123315439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).