2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid

C26H32FNO6S — CID 139528831

IUPAC2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(COCC(=O)O)CCOCC2)cc1F
InChIInChI=1S/C26H32FNO6S/c1-19-7-10-24(20-5-3-2-4-6-20)35(31,32)28(19)16-21-8-9-22(15-23(21)27)26(11-13-33-14-12-26)18-34-17-25(29)30/h2-6,8-9,15,19,24H,7,10-14,16-18H2,1H3,(H,29,30)/t19-,24+/m0/s1
InChIKeyQPYATPXGRWHOSG-YADARESESA-N
MW505.61 g/mol
LogP4.03
Rot. Bonds8

About 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid

2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid (PubChem CID 139528831) has the molecular formula C26H32FNO6S and a molecular weight of 505.61 g/mol. Its IUPAC name is 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid
PubChem CID139528831
Molecular FormulaC26H32FNO6S
Molecular Weight505.61 g/mol
Exact Mass505.19
IUPAC Name2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(COCC(=O)O)CCOCC2)cc1F
InChIInChI=1S/C26H32FNO6S/c1-19-7-10-24(20-5-3-2-4-6-20)35(31,32)28(19)16-21-8-9-22(15-23(21)27)26(11-13-33-14-12-26)18-34-17-25(29)30/h2-6,8-9,15,19,24H,7,10-14,16-18H2,1H3,(H,29,30)/t19-,24+/m0/s1
InChIKeyQPYATPXGRWHOSG-YADARESESA-N
XLogP4.03
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid (CID 139528831) is 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(COCC(=O)O)CCOCC2)cc1F.
What is the InChIKey of 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid?
The InChIKey is QPYATPXGRWHOSG-YADARESESA-N. The full InChI is InChI=1S/C26H32FNO6S/c1-19-7-10-24(20-5-3-2-4-6-20)35(31,32)28(19)16-21-8-9-22(15-23(21)27)26(11-13-33-14-12-26)18-34-17-25(29)30/h2-6,8-9,15,19,24H,7,10-14,16-18H2,1H3,(H,29,30)/t19-,24+/m0/s1.
What are the key properties of 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid?
2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid has a molecular weight of 505.61 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid is sourced from PubChem (CID 139528831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).