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

C23H24F2N2O4S — CID 118227331

IUPAC2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(C(C)(C)OCC(N)=O)cc1F
InChIInChI=1S/C23H24F2N2O4S/c1-13-20(29)21(30)22(14-7-5-4-6-8-14)32-27(13)11-15-9-18(25)16(10-17(15)24)23(2,3)31-12-19(26)28/h4-10,13,22H,11-12H2,1-3H3,(H2,26,28)/t13-,22+/m0/s1
InChIKeyWXHJVGIFAAYGFR-WHEQGISXSA-N
MW462.52 g/mol
LogP3.43
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]acetamide

2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide (PubChem CID 118227331) has the molecular formula C23H24F2N2O4S and a molecular weight of 462.52 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]acetamide.

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]acetamide
PubChem CID118227331
Molecular FormulaC23H24F2N2O4S
Molecular Weight462.52 g/mol
Exact Mass462.14
IUPAC Name2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(C(C)(C)OCC(N)=O)cc1F
InChIInChI=1S/C23H24F2N2O4S/c1-13-20(29)21(30)22(14-7-5-4-6-8-14)32-27(13)11-15-9-18(25)16(10-17(15)24)23(2,3)31-12-19(26)28/h4-10,13,22H,11-12H2,1-3H3,(H2,26,28)/t13-,22+/m0/s1
InChIKeyWXHJVGIFAAYGFR-WHEQGISXSA-N
XLogP3.43
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.43
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 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide?
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]acetamide (CID 118227331) is 2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide.
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]acetamide?
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]acetamide is C[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(C(C)(C)OCC(N)=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]acetamide?
The InChIKey is WXHJVGIFAAYGFR-WHEQGISXSA-N. The full InChI is InChI=1S/C23H24F2N2O4S/c1-13-20(29)21(30)22(14-7-5-4-6-8-14)32-27(13)11-15-9-18(25)16(10-17(15)24)23(2,3)31-12-19(26)28/h4-10,13,22H,11-12H2,1-3H3,(H2,26,28)/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]acetamide?
2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide has a molecular weight of 462.52 g/mol, XLogP of 3.43, 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]acetamide is sourced from PubChem (CID 118227331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).