methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate

C21H23F2NO4S — CID 118223130

IUPACmethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C21H23F2NO4S/c1-14-8-9-20(15-6-4-3-5-7-15)29(26,27)24(14)13-17-11-18(22)16(10-19(17)23)12-21(25)28-2/h3-7,10-11,14,20H,8-9,12-13H2,1-2H3/t14-,20+/m0/s1
InChIKeyBMQRSYPGLBNAMM-VBKZILBWSA-N
MW423.48 g/mol
LogP3.74
Rot. Bonds5

About methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate

methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate (PubChem CID 118223130) has the molecular formula C21H23F2NO4S and a molecular weight of 423.48 g/mol. Its IUPAC name is methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
PubChem CID118223130
Molecular FormulaC21H23F2NO4S
Molecular Weight423.48 g/mol
Exact Mass423.13
IUPAC Namemethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C21H23F2NO4S/c1-14-8-9-20(15-6-4-3-5-7-15)29(26,27)24(14)13-17-11-18(22)16(10-19(17)23)12-21(25)28-2/h3-7,10-11,14,20H,8-9,12-13H2,1-2H3/t14-,20+/m0/s1
InChIKeyBMQRSYPGLBNAMM-VBKZILBWSA-N
XLogP3.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate (CID 118223130) is methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate is COC(=O)Cc1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
The InChIKey is BMQRSYPGLBNAMM-VBKZILBWSA-N. The full InChI is InChI=1S/C21H23F2NO4S/c1-14-8-9-20(15-6-4-3-5-7-15)29(26,27)24(14)13-17-11-18(22)16(10-19(17)23)12-21(25)28-2/h3-7,10-11,14,20H,8-9,12-13H2,1-2H3/t14-,20+/m0/s1.
What are the key properties of methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate has a molecular weight of 423.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate is sourced from PubChem (CID 118223130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).