2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol

C21H25F2NO3S — CID 118223059

IUPAC2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol
SMILESCC(CO)c1cc(F)c(CC2[C@H](C)NC[C@@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C21H25F2NO3S/c1-13(12-25)17-10-18(22)16(8-19(17)23)9-20-14(2)24-11-21(28(20,26)27)15-6-4-3-5-7-15/h3-8,10,13-14,20-21,24-25H,9,11-12H2,1-2H3/t13?,14-,20?,21-/m0/s1
InChIKeyCCKKQLVUFGSINA-ODMCYRAYSA-N
MW409.50 g/mol
LogP3.12
Rot. Bonds5

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

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol (PubChem CID 118223059) has the molecular formula C21H25F2NO3S and a molecular weight of 409.50 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol
PubChem CID118223059
Molecular FormulaC21H25F2NO3S
Molecular Weight409.50 g/mol
Exact Mass409.15
IUPAC Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol
SMILESCC(CO)c1cc(F)c(CC2[C@H](C)NC[C@@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C21H25F2NO3S/c1-13(12-25)17-10-18(22)16(8-19(17)23)9-20-14(2)24-11-21(28(20,26)27)15-6-4-3-5-7-15/h3-8,10,13-14,20-21,24-25H,9,11-12H2,1-2H3/t13?,14-,20?,21-/m0/s1
InChIKeyCCKKQLVUFGSINA-ODMCYRAYSA-N
XLogP3.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-2-(oxetan-3-yl)ethanol
CID 118222991
2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethylamino]acetamide
CID 135325872
(3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
CID 118222930
(1S)-1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]ethane-1,2-diol
CID 139528863
4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid
CID 118222928
1-[4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-[(2R)-2,3-dihydroxypropoxy]piperidin-1-yl]ethanone
CID 139528913
2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid
CID 139528827
3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propan-1-ol
CID 139528900
3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid
CID 139528762
(3S,6R)-2-[[2,5-difluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-3-ethyl-6-phenyl-1,4-thiazinane 1,1-dioxide
CID 118223013
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylazanium chloride
CID 135325905
3-[2,5-difluoro-4-[[(3R,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1-(1H-pyrazol-5-yl)butan-1-one
CID 158873776

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol?
The IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol (CID 118223059) is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol.
What is the SMILES notation for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol?
The canonical SMILES for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol is CC(CO)c1cc(F)c(CC2[C@H](C)NC[C@@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol?
The InChIKey is CCKKQLVUFGSINA-ODMCYRAYSA-N. The full InChI is InChI=1S/C21H25F2NO3S/c1-13(12-25)17-10-18(22)16(8-19(17)23)9-20-14(2)24-11-21(28(20,26)27)15-6-4-3-5-7-15/h3-8,10,13-14,20-21,24-25H,9,11-12H2,1-2H3/t13?,14-,20?,21-/m0/s1.
What are the key properties of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol?
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol has a molecular weight of 409.50 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]propan-1-ol is sourced from PubChem (CID 118223059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).