3-[2,5-difluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol

C22H27F2NO4S — CID 129136802

IUPAC3-[2,5-difluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol
SMILESC=C(/C=C\C=C/C)[C@H]1CC[C@H](C)N(Cc2cc(F)c(C3(O)COC3)cc2F)S1(=O)=O
InChIInChI=1S/C22H27F2NO4S/c1-4-5-6-7-15(2)21-9-8-16(3)25(30(21,27)28)12-17-10-20(24)18(11-19(17)23)22(26)13-29-14-22/h4-7,10-11,16,21,26H,2,8-9,12-14H2,1,3H3/b5-4-,7-6-/t16-,21+/m0/s1
InChIKeyBJQHXBTXWIYXJX-FEOPXKDOSA-N
MW439.52 g/mol
LogP3.55
Rot. Bonds6

About 3-[2,5-difluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol

3-[2,5-difluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol (PubChem CID 129136802) has the molecular formula C22H27F2NO4S and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[2,5-difluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[2,5-difluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol
PubChem CID129136802
Molecular FormulaC22H27F2NO4S
Molecular Weight439.52 g/mol
Exact Mass439.16
IUPAC Name3-[2,5-difluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol
SMILESC=C(/C=C\C=C/C)[C@H]1CC[C@H](C)N(Cc2cc(F)c(C3(O)COC3)cc2F)S1(=O)=O
InChIInChI=1S/C22H27F2NO4S/c1-4-5-6-7-15(2)21-9-8-16(3)25(30(21,27)28)12-17-10-20(24)18(11-19(17)23)22(26)13-29-14-22/h4-7,10-11,16,21,26H,2,8-9,12-14H2,1,3H3/b5-4-,7-6-/t16-,21+/m0/s1
InChIKeyBJQHXBTXWIYXJX-FEOPXKDOSA-N
XLogP3.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol?
The IUPAC name of 3-[2,5-difluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol (CID 129136802) is 3-[2,5-difluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol.
What is the SMILES notation for 3-[2,5-difluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol?
The canonical SMILES for 3-[2,5-difluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol is C=C(/C=C\C=C/C)[C@H]1CC[C@H](C)N(Cc2cc(F)c(C3(O)COC3)cc2F)S1(=O)=O.
What is the InChIKey of 3-[2,5-difluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol?
The InChIKey is BJQHXBTXWIYXJX-FEOPXKDOSA-N. The full InChI is InChI=1S/C22H27F2NO4S/c1-4-5-6-7-15(2)21-9-8-16(3)25(30(21,27)28)12-17-10-20(24)18(11-19(17)23)22(26)13-29-14-22/h4-7,10-11,16,21,26H,2,8-9,12-14H2,1,3H3/b5-4-,7-6-/t16-,21+/m0/s1.
What are the key properties of 3-[2,5-difluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol?
3-[2,5-difluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol has a molecular weight of 439.52 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-difluoro-4-[[(3S,6R)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxetan-3-ol is sourced from PubChem (CID 129136802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).