2-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetic acid

C20H17F2NO4S — CID 118227380

IUPAC2-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetic acid
SMILESCC1C(=O)C(=O)C(c2ccccc2)SN1Cc1cc(F)c(CC(=O)O)cc1F
InChIInChI=1S/C20H17F2NO4S/c1-11-18(26)19(27)20(12-5-3-2-4-6-12)28-23(11)10-14-8-15(21)13(7-16(14)22)9-17(24)25/h2-8,11,20H,9-10H2,1H3,(H,24,25)
InChIKeyWKYFRGUPUCRVBF-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.32
Rot. Bonds5

About 2-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetic acid

2-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetic acid (PubChem CID 118227380) has the molecular formula C20H17F2NO4S and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetic acid
PubChem CID118227380
Molecular FormulaC20H17F2NO4S
Molecular Weight405.42 g/mol
Exact Mass405.08
IUPAC Name2-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetic acid
SMILESCC1C(=O)C(=O)C(c2ccccc2)SN1Cc1cc(F)c(CC(=O)O)cc1F
InChIInChI=1S/C20H17F2NO4S/c1-11-18(26)19(27)20(12-5-3-2-4-6-12)28-23(11)10-14-8-15(21)13(7-16(14)22)9-17(24)25/h2-8,11,20H,9-10H2,1H3,(H,24,25)
InChIKeyWKYFRGUPUCRVBF-UHFFFAOYSA-N
XLogP3.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

US9751873, Example 120
CID 118223105
US9751873, Example 106
CID 118223130
methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
CID 118222983
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222985
methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118223053
diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate
CID 118223113
methyl 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118223165
4-[3-Fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid
CID 118225249
Methyl 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylate
CID 118225270
4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile
CID 118227320
(3S,6R)-2-[[2,5-difluoro-4-[1-hydroxy-3-(oxetan-3-yl)propan-2-yl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
CID 118227321
(3S,6R)-2-[[2,5-difluoro-4-(2-hydroxyethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
CID 118227323

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetic acid (CID 118227380) is 2-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetic acid is CC1C(=O)C(=O)C(c2ccccc2)SN1Cc1cc(F)c(CC(=O)O)cc1F.
What is the InChIKey of 2-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetic acid?
The InChIKey is WKYFRGUPUCRVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO4S/c1-11-18(26)19(27)20(12-5-3-2-4-6-12)28-23(11)10-14-8-15(21)13(7-16(14)22)9-17(24)25/h2-8,11,20H,9-10H2,1H3,(H,24,25).
What are the key properties of 2-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetic acid?
2-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetic acid has a molecular weight of 405.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 118227380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).