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

C22H25F2NO5S — CID 138532454

IUPAC3-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxetane-3-carboxylic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1cc(F)c(C2(C(=O)O)COC2)cc1F
InChIInChI=1S/C22H25F2NO5S/c1-14-7-8-20(15-5-3-2-4-6-15)31(28,29)25(14)11-16-9-19(24)17(10-18(16)23)22(21(26)27)12-30-13-22/h2-6,9-10,14,20,28-29H,7-8,11-13H2,1H3,(H,26,27)/t14-,20+/m0/s1
InChIKeySJMYZYXXLKXAPY-VBKZILBWSA-N
MW453.51 g/mol
LogP4.71
Rot. Bonds5

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

3-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxetane-3-carboxylic acid (PubChem CID 138532454) has the molecular formula C22H25F2NO5S and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxetane-3-carboxylic acid
PubChem CID138532454
Molecular FormulaC22H25F2NO5S
Molecular Weight453.51 g/mol
Exact Mass453.14
IUPAC Name3-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxetane-3-carboxylic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1cc(F)c(C2(C(=O)O)COC2)cc1F
InChIInChI=1S/C22H25F2NO5S/c1-14-7-8-20(15-5-3-2-4-6-15)31(28,29)25(14)11-16-9-19(24)17(10-18(16)23)22(21(26)27)12-30-13-22/h2-6,9-10,14,20,28-29H,7-8,11-13H2,1H3,(H,26,27)/t14-,20+/m0/s1
InChIKeySJMYZYXXLKXAPY-VBKZILBWSA-N
XLogP4.71
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxetane-3-carboxylic acid (CID 138532454) is 3-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxetane-3-carboxylic acid is C[C@H]1CC[C@H](c2ccccc2)S(O)(O)N1Cc1cc(F)c(C2(C(=O)O)COC2)cc1F.
What is the InChIKey of 3-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxetane-3-carboxylic acid?
The InChIKey is SJMYZYXXLKXAPY-VBKZILBWSA-N. The full InChI is InChI=1S/C22H25F2NO5S/c1-14-7-8-20(15-5-3-2-4-6-15)31(28,29)25(14)11-16-9-19(24)17(10-18(16)23)22(21(26)27)12-30-13-22/h2-6,9-10,14,20,28-29H,7-8,11-13H2,1H3,(H,26,27)/t14-,20+/m0/s1.
What are the key properties of 3-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxetane-3-carboxylic acid?
3-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxetane-3-carboxylic acid has a molecular weight of 453.51 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3S,6R)-1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 138532454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).