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

C26H32F2N2O6S — CID 118232763

IUPAC1-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2,3-dihydroxypropoxy)azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(OCC(O)CO)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C1
InChIInChI=1S/C26H32F2N2O6S/c1-17-8-9-25(19-6-4-3-5-7-19)37(34,35)30(17)12-20-10-24(28)22(11-23(20)27)26(36-14-21(33)13-31)15-29(16-26)18(2)32/h3-7,10-11,17,21,25,31,33H,8-9,12-16H2,1-2H3/t17-,21?,25+/m0/s1
InChIKeyZTBACLFYGVROQQ-QGTFFEQLSA-N
MW538.61 g/mol
LogP2.45
Rot. Bonds8

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

1-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2,3-dihydroxypropoxy)azetidin-1-yl]ethanone (PubChem CID 118232763) has the molecular formula C26H32F2N2O6S and a molecular weight of 538.61 g/mol. Its IUPAC name is 1-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2,3-dihydroxypropoxy)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2,3-dihydroxypropoxy)azetidin-1-yl]ethanone
PubChem CID118232763
Molecular FormulaC26H32F2N2O6S
Molecular Weight538.61 g/mol
Exact Mass538.19
IUPAC Name1-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2,3-dihydroxypropoxy)azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(OCC(O)CO)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C1
InChIInChI=1S/C26H32F2N2O6S/c1-17-8-9-25(19-6-4-3-5-7-19)37(34,35)30(17)12-20-10-24(28)22(11-23(20)27)26(36-14-21(33)13-31)15-29(16-26)18(2)32/h3-7,10-11,17,21,25,31,33H,8-9,12-16H2,1-2H3/t17-,21?,25+/m0/s1
InChIKeyZTBACLFYGVROQQ-QGTFFEQLSA-N
XLogP2.45
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2,3-dihydroxypropoxy)azetidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2,3-dihydroxypropoxy)azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2,3-dihydroxypropoxy)azetidin-1-yl]ethanone (CID 118232763) is 1-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2,3-dihydroxypropoxy)azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2,3-dihydroxypropoxy)azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2,3-dihydroxypropoxy)azetidin-1-yl]ethanone is CC(=O)N1CC(OCC(O)CO)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C1.
What is the InChIKey of 1-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2,3-dihydroxypropoxy)azetidin-1-yl]ethanone?
The InChIKey is ZTBACLFYGVROQQ-QGTFFEQLSA-N. The full InChI is InChI=1S/C26H32F2N2O6S/c1-17-8-9-25(19-6-4-3-5-7-19)37(34,35)30(17)12-20-10-24(28)22(11-23(20)27)26(36-14-21(33)13-31)15-29(16-26)18(2)32/h3-7,10-11,17,21,25,31,33H,8-9,12-16H2,1-2H3/t17-,21?,25+/m0/s1.
What are the key properties of 1-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2,3-dihydroxypropoxy)azetidin-1-yl]ethanone?
1-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2,3-dihydroxypropoxy)azetidin-1-yl]ethanone has a molecular weight of 538.61 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(2,3-dihydroxypropoxy)azetidin-1-yl]ethanone is sourced from PubChem (CID 118232763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).