methyl 2-diazenyl-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]propanoate

C22H25F2N3O2S — CID 121432513

IUPACmethyl 2-diazenyl-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]propanoate
SMILES[H]/N=N/C(C)(C(=O)OC)c1cc(F)c(CN2S[C@@H](c3ccccc3)CC[C@@H]2C)cc1F
InChIInChI=1S/C22H25F2N3O2S/c1-14-9-10-20(15-7-5-4-6-8-15)30-27(14)13-16-11-19(24)17(12-18(16)23)22(2,26-25)21(28)29-3/h4-8,11-12,14,20,25H,9-10,13H2,1-3H3/b26-25+/t14-,20+,22?/m0/s1
InChIKeyGYLYBWFGSZFLKG-BWCXUNCRSA-N
MW433.52 g/mol
LogP5.76
Rot. Bonds6

About methyl 2-diazenyl-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]propanoate

methyl 2-diazenyl-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]propanoate (PubChem CID 121432513) has the molecular formula C22H25F2N3O2S and a molecular weight of 433.52 g/mol. Its IUPAC name is methyl 2-diazenyl-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-diazenyl-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]propanoate
PubChem CID121432513
Molecular FormulaC22H25F2N3O2S
Molecular Weight433.52 g/mol
Exact Mass433.16
IUPAC Namemethyl 2-diazenyl-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]propanoate
SMILES[H]/N=N/C(C)(C(=O)OC)c1cc(F)c(CN2S[C@@H](c3ccccc3)CC[C@@H]2C)cc1F
InChIInChI=1S/C22H25F2N3O2S/c1-14-9-10-20(15-7-5-4-6-8-15)30-27(14)13-16-11-19(24)17(12-18(16)23)22(2,26-25)21(28)29-3/h4-8,11-12,14,20,25H,9-10,13H2,1-3H3/b26-25+/t14-,20+,22?/m0/s1
InChIKeyGYLYBWFGSZFLKG-BWCXUNCRSA-N
XLogP5.76
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-diazenyl-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]propanoate?
The IUPAC name of methyl 2-diazenyl-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]propanoate (CID 121432513) is methyl 2-diazenyl-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-diazenyl-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]propanoate?
The canonical SMILES for methyl 2-diazenyl-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]propanoate is [H]/N=N/C(C)(C(=O)OC)c1cc(F)c(CN2S[C@@H](c3ccccc3)CC[C@@H]2C)cc1F.
What is the InChIKey of methyl 2-diazenyl-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]propanoate?
The InChIKey is GYLYBWFGSZFLKG-BWCXUNCRSA-N. The full InChI is InChI=1S/C22H25F2N3O2S/c1-14-9-10-20(15-7-5-4-6-8-15)30-27(14)13-16-11-19(24)17(12-18(16)23)22(2,26-25)21(28)29-3/h4-8,11-12,14,20,25H,9-10,13H2,1-3H3/b26-25+/t14-,20+,22?/m0/s1.
What are the key properties of methyl 2-diazenyl-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]propanoate?
methyl 2-diazenyl-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]propanoate has a molecular weight of 433.52 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazenyl-2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 121432513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).