1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-hydroxycyclobutane-1-carboxylic acid

C23H27F2NO5S — CID 138532456

IUPAC1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-hydroxycyclobutane-1-carboxylic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1cc(F)c(C2(C(=O)O)CC(O)C2)cc1F
InChIInChI=1S/C23H27F2NO5S/c1-14-7-8-21(15-5-3-2-4-6-15)32(30,31)26(14)13-16-9-20(25)18(10-19(16)24)23(22(28)29)11-17(27)12-23/h2-6,9-10,14,17,21,27,30-31H,7-8,11-13H2,1H3,(H,28,29)/t14-,17?,21+,23?/m0/s1
InChIKeyCQIYUZDFGLBVSU-PHWDKMDCSA-N
MW467.53 g/mol
LogP4.83
Rot. Bonds5

About 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-hydroxycyclobutane-1-carboxylic acid

1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-hydroxycyclobutane-1-carboxylic acid (PubChem CID 138532456) has the molecular formula C23H27F2NO5S and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-hydroxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-hydroxycyclobutane-1-carboxylic acid
PubChem CID138532456
Molecular FormulaC23H27F2NO5S
Molecular Weight467.53 g/mol
Exact Mass467.16
IUPAC Name1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-hydroxycyclobutane-1-carboxylic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1cc(F)c(C2(C(=O)O)CC(O)C2)cc1F
InChIInChI=1S/C23H27F2NO5S/c1-14-7-8-21(15-5-3-2-4-6-15)32(30,31)26(14)13-16-9-20(25)18(10-19(16)24)23(22(28)29)11-17(27)12-23/h2-6,9-10,14,17,21,27,30-31H,7-8,11-13H2,1H3,(H,28,29)/t14-,17?,21+,23?/m0/s1
InChIKeyCQIYUZDFGLBVSU-PHWDKMDCSA-N
XLogP4.83
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxetane-3-carboxylic acid
CID 138532454
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylic acid
CID 135325907
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222985
[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol
CID 129114847
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxycyclobutane-1-carboxamide
CID 129114739
3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide
CID 135325935
methyl 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118223051
1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-ethenyl-3-hydroxycyclobutyl]ethanone
CID 134430293
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide
CID 118223028
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanamide
CID 118232769
methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate
CID 118223039
3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-ethyloxetan-3-amine
CID 145227045

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-hydroxycyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-hydroxycyclobutane-1-carboxylic acid (CID 138532456) is 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-hydroxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-hydroxycyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-hydroxycyclobutane-1-carboxylic acid is C[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1cc(F)c(C2(C(=O)O)CC(O)C2)cc1F.
What is the InChIKey of 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-hydroxycyclobutane-1-carboxylic acid?
The InChIKey is CQIYUZDFGLBVSU-PHWDKMDCSA-N. The full InChI is InChI=1S/C23H27F2NO5S/c1-14-7-8-21(15-5-3-2-4-6-15)32(30,31)26(14)13-16-9-20(25)18(10-19(16)24)23(22(28)29)11-17(27)12-23/h2-6,9-10,14,17,21,27,30-31H,7-8,11-13H2,1H3,(H,28,29)/t14-,17?,21+,23?/m0/s1.
What are the key properties of 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-hydroxycyclobutane-1-carboxylic acid?
1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-hydroxycyclobutane-1-carboxylic acid has a molecular weight of 467.53 g/mol, XLogP of 4.83, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-3-hydroxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 138532456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).