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

C26H29F2NO4S — CID 134430293

IUPAC1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-ethenyl-3-hydroxycyclobutyl]ethanone
SMILESC=CC1(O)CC(C(C)=O)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C1
InChIInChI=1S/C26H29F2NO4S/c1-4-25(31)15-26(16-25,18(3)30)21-13-22(27)20(12-23(21)28)14-29-17(2)10-11-24(34(29,32)33)19-8-6-5-7-9-19/h4-9,12-13,17,24,31H,1,10-11,14-16H2,2-3H3/t17-,24+,25?,26?/m0/s1
InChIKeyYLRISXKOGKGZGR-GVEWBGKASA-N
MW489.58 g/mol
LogP4.56
Rot. Bonds6

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

1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-ethenyl-3-hydroxycyclobutyl]ethanone (PubChem CID 134430293) has the molecular formula C26H29F2NO4S and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-ethenyl-3-hydroxycyclobutyl]ethanone.

Molecular Properties

Compound Name1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-ethenyl-3-hydroxycyclobutyl]ethanone
PubChem CID134430293
Molecular FormulaC26H29F2NO4S
Molecular Weight489.58 g/mol
Exact Mass489.18
IUPAC Name1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-ethenyl-3-hydroxycyclobutyl]ethanone
SMILESC=CC1(O)CC(C(C)=O)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C1
InChIInChI=1S/C26H29F2NO4S/c1-4-25(31)15-26(16-25,18(3)30)21-13-22(27)20(12-23(21)28)14-29-17(2)10-11-24(34(29,32)33)19-8-6-5-7-9-19/h4-9,12-13,17,24,31H,1,10-11,14-16H2,2-3H3/t17-,24+,25?,26?/m0/s1
InChIKeyYLRISXKOGKGZGR-GVEWBGKASA-N
XLogP4.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-ethenyl-3-hydroxycyclobutyl]ethanone?
The IUPAC name of 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) is 1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-ethenyl-3-hydroxycyclobutyl]ethanone.
What is the SMILES notation for 1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-ethenyl-3-hydroxycyclobutyl]ethanone?
The canonical SMILES for 1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-ethenyl-3-hydroxycyclobutyl]ethanone is C=CC1(O)CC(C(C)=O)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C1.
What is the InChIKey of 1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-ethenyl-3-hydroxycyclobutyl]ethanone?
The InChIKey is YLRISXKOGKGZGR-GVEWBGKASA-N. The full InChI is InChI=1S/C26H29F2NO4S/c1-4-25(31)15-26(16-25,18(3)30)21-13-22(27)20(12-23(21)28)14-29-17(2)10-11-24(34(29,32)33)19-8-6-5-7-9-19/h4-9,12-13,17,24,31H,1,10-11,14-16H2,2-3H3/t17-,24+,25?,26?/m0/s1.
What are the key properties of 1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-ethenyl-3-hydroxycyclobutyl]ethanone?
1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-ethenyl-3-hydroxycyclobutyl]ethanone has a molecular weight of 489.58 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-ethenyl-3-hydroxycyclobutyl]ethanone is sourced from PubChem (CID 134430293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).