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

C23H23F2NO5S — CID 118227330

IUPAC2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(C(C)(C)OCC(=O)O)cc1F
InChIInChI=1S/C23H23F2NO5S/c1-13-20(29)21(30)22(14-7-5-4-6-8-14)32-26(13)11-15-9-18(25)16(10-17(15)24)23(2,3)31-12-19(27)28/h4-10,13,22H,11-12H2,1-3H3,(H,27,28)/t13-,22+/m0/s1
InChIKeyIQEDWSKLJIWRJT-WHEQGISXSA-N
MW463.50 g/mol
LogP4.03
Rot. Bonds7

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

2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid (PubChem CID 118227330) has the molecular formula C23H23F2NO5S and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid
PubChem CID118227330
Molecular FormulaC23H23F2NO5S
Molecular Weight463.50 g/mol
Exact Mass463.13
IUPAC Name2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(C(C)(C)OCC(=O)O)cc1F
InChIInChI=1S/C23H23F2NO5S/c1-13-20(29)21(30)22(14-7-5-4-6-8-14)32-26(13)11-15-9-18(25)16(10-17(15)24)23(2,3)31-12-19(27)28/h4-10,13,22H,11-12H2,1-3H3,(H,27,28)/t13-,22+/m0/s1
InChIKeyIQEDWSKLJIWRJT-WHEQGISXSA-N
XLogP4.03
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.03
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'}

Analyze 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid with MolForge

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Related Compounds

US9751873, Example 124
CID 118222975
methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
CID 118222983
diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate
CID 118223113
2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide
CID 118227331
(3R,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
CID 118227335
(3S,4S)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
CID 118227336
tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
CID 118227339
2-[2,5-Difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetic acid
CID 118227380
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
2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]oxyacetic acid
CID 118232709
2-[2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid
CID 118232789

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid?
The IUPAC name of 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) is 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid.
What is the SMILES notation for 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid?
The canonical SMILES for 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid is C[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(C(C)(C)OCC(=O)O)cc1F.
What is the InChIKey of 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid?
The InChIKey is IQEDWSKLJIWRJT-WHEQGISXSA-N. The full InChI is InChI=1S/C23H23F2NO5S/c1-13-20(29)21(30)22(14-7-5-4-6-8-14)32-26(13)11-15-9-18(25)16(10-17(15)24)23(2,3)31-12-19(27)28/h4-10,13,22H,11-12H2,1-3H3,(H,27,28)/t13-,22+/m0/s1.
What are the key properties of 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid?
2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid has a molecular weight of 463.50 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetic acid is sourced from PubChem (CID 118227330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).