3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1H-imidazol-2-one

C23H25F2N3O3S — CID 121414933

IUPAC3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1H-imidazol-2-one
SMILESCC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)n1cc[nH]c1=O
InChIInChI=1S/C23H25F2N3O3S/c1-15-8-9-22(17-6-4-3-5-7-17)32(30,31)28(15)14-18-12-21(25)19(13-20(18)24)16(2)27-11-10-26-23(27)29/h3-7,10-13,15-16,22H,8-9,14H2,1-2H3,(H,26,29)/t15-,16?,22+/m0/s1
InChIKeyZGLKLDPTMAXORH-RYVCVBLFSA-N
MW461.53 g/mol
LogP4.12
Rot. Bonds5

About 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1H-imidazol-2-one

3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1H-imidazol-2-one (PubChem CID 121414933) has the molecular formula C23H25F2N3O3S and a molecular weight of 461.53 g/mol. Its IUPAC name is 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1H-imidazol-2-one
PubChem CID121414933
Molecular FormulaC23H25F2N3O3S
Molecular Weight461.53 g/mol
Exact Mass461.16
IUPAC Name3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1H-imidazol-2-one
SMILESCC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)n1cc[nH]c1=O
InChIInChI=1S/C23H25F2N3O3S/c1-15-8-9-22(17-6-4-3-5-7-17)32(30,31)28(15)14-18-12-21(25)19(13-20(18)24)16(2)27-11-10-26-23(27)29/h3-7,10-13,15-16,22H,8-9,14H2,1-2H3,(H,26,29)/t15-,16?,22+/m0/s1
InChIKeyZGLKLDPTMAXORH-RYVCVBLFSA-N
XLogP4.12
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1H-imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1H-imidazol-2-one?
The IUPAC name of 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1H-imidazol-2-one (CID 121414933) is 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1H-imidazol-2-one?
The canonical SMILES for 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1H-imidazol-2-one is CC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)n1cc[nH]c1=O.
What is the InChIKey of 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1H-imidazol-2-one?
The InChIKey is ZGLKLDPTMAXORH-RYVCVBLFSA-N. The full InChI is InChI=1S/C23H25F2N3O3S/c1-15-8-9-22(17-6-4-3-5-7-17)32(30,31)28(15)14-18-12-21(25)19(13-20(18)24)16(2)27-11-10-26-23(27)29/h3-7,10-13,15-16,22H,8-9,14H2,1-2H3,(H,26,29)/t15-,16?,22+/m0/s1.
What are the key properties of 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1H-imidazol-2-one?
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1H-imidazol-2-one has a molecular weight of 461.53 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1H-imidazol-2-one is sourced from PubChem (CID 121414933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).