2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid

C17H23F2NO5S — CID 118232789

IUPAC2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C(C)(C)OCC(=O)O)cc1F
InChIInChI=1S/C17H23F2NO5S/c1-11-5-4-6-26(23,24)20(11)9-12-7-15(19)13(8-14(12)18)17(2,3)25-10-16(21)22/h7-8,11H,4-6,9-10H2,1-3H3,(H,21,22)/t11-/m0/s1
InChIKeyAERVALXAKSHKMQ-NSHDSACASA-N
MW391.44 g/mol
LogP2.62
Rot. Bonds6

About 2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid

2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid (PubChem CID 118232789) has the molecular formula C17H23F2NO5S and a molecular weight of 391.44 g/mol. Its IUPAC name is 2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid
PubChem CID118232789
Molecular FormulaC17H23F2NO5S
Molecular Weight391.44 g/mol
Exact Mass391.13
IUPAC Name2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C(C)(C)OCC(=O)O)cc1F
InChIInChI=1S/C17H23F2NO5S/c1-11-5-4-6-26(23,24)20(11)9-12-7-15(19)13(8-14(12)18)17(2,3)25-10-16(21)22/h7-8,11H,4-6,9-10H2,1-3H3,(H,21,22)/t11-/m0/s1
InChIKeyAERVALXAKSHKMQ-NSHDSACASA-N
XLogP2.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid with MolForge

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Related Compounds

US9751873, Example 138
CID 118222917
US9751873, Example 125
CID 118222923
US9751873, Example 124
CID 118222975
US9751873, Example 134
CID 118223003
US9751873, Example 137
CID 118223160
2-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]oxyacetamide
CID 91824137
2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid
CID 118222978
2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid
CID 118227330
2-[2-[2,5-difluoro-3-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid
CID 118227384
2-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid
CID 118232460
(3S,6R)-2-[[2,5-difluoro-4-(4-prop-2-enoxyoxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118232471
2-[4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetamide
CID 118232575

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid?
The IUPAC name of 2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid (CID 118232789) is 2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid.
What is the SMILES notation for 2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid?
The canonical SMILES for 2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid is C[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C(C)(C)OCC(=O)O)cc1F.
What is the InChIKey of 2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid?
The InChIKey is AERVALXAKSHKMQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H23F2NO5S/c1-11-5-4-6-26(23,24)20(11)9-12-7-15(19)13(8-14(12)18)17(2,3)25-10-16(21)22/h7-8,11H,4-6,9-10H2,1-3H3,(H,21,22)/t11-/m0/s1.
What are the key properties of 2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid?
2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid has a molecular weight of 391.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid is sourced from PubChem (CID 118232789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).