3-[4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one

C27H34F2N2O5S — CID 146593360

About 3-[4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one

3-[4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one (PubChem CID 146593360) has the molecular formula C27H34F2N2O5S and a molecular weight of 536.64 g/mol. Its IUPAC name is 3-[4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one
• PubChem CID: 146593360
• Molecular Formula: C27H34F2N2O5S
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.22
• IUPAC Name: 3-[4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one
• SMILES: C=C/C(=C\C=C/C)[C@H]1CC[C@H](C)N(Cc2cc(F)c(C3(N4CCOC4=O)CCOCC3)cc2F)S1(=O)=O
• InChI: InChI=1S/C27H34F2N2O5S/c1-4-6-7-20(5-2)25-9-8-19(3)31(37(25,33)34)18-21-16-24(29)22(17-23(21)28)27(10-13-35-14-11-27)30-12-15-36-26(30)32/h4-7,16-17,19,25H,2,8-15,18H2,1,3H3/b6-4-,20-7+/t19-,25+/m0/s1
• InChIKey: QRUSDSISBLGDJZ-FWSMOMFESA-N
• XLogP: 4.79
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one (CID 146593360) is 3-[4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one is C=C/C(=C\C=C/C)[C@H]1CC[C@H](C)N(Cc2cc(F)c(C3(N4CCOC4=O)CCOCC3)cc2F)S1(=O)=O.

What is the InChIKey of 3-[4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one?

The InChIKey is QRUSDSISBLGDJZ-FWSMOMFESA-N. The full InChI is InChI=1S/C27H34F2N2O5S/c1-4-6-7-20(5-2)25-9-8-19(3)31(37(25,33)34)18-21-16-24(29)22(17-23(21)28)27(10-13-35-14-11-27)30-12-15-36-26(30)32/h4-7,16-17,19,25H,2,8-15,18H2,1,3H3/b6-4-,20-7+/t19-,25+/m0/s1.

What are the key properties of 3-[4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one?

3-[4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 536.64 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 146593360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).