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

C21H19F2NO4S — CID 118222983

IUPACmethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cc(F)c(CN2S[C@H](c3ccccc3)C(=O)C(=O)[C@@H]2C)cc1F
InChIInChI=1S/C21H19F2NO4S/c1-12-19(26)20(27)21(13-6-4-3-5-7-13)29-24(12)11-15-9-16(22)14(8-17(15)23)10-18(25)28-2/h3-9,12,21H,10-11H2,1-2H3/t12-,21+/m0/s1
InChIKeyTWNCDNOQCALEIJ-LAJNKCICSA-N
MW419.45 g/mol
LogP3.41
Rot. Bonds5

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

methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate (PubChem CID 118222983) has the molecular formula C21H19F2NO4S and a molecular weight of 419.45 g/mol. Its IUPAC name is methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
PubChem CID118222983
Molecular FormulaC21H19F2NO4S
Molecular Weight419.45 g/mol
Exact Mass419.10
IUPAC Namemethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cc(F)c(CN2S[C@H](c3ccccc3)C(=O)C(=O)[C@@H]2C)cc1F
InChIInChI=1S/C21H19F2NO4S/c1-12-19(26)20(27)21(13-6-4-3-5-7-13)29-24(12)11-15-9-16(22)14(8-17(15)23)10-18(25)28-2/h3-9,12,21H,10-11H2,1-2H3/t12-,21+/m0/s1
InChIKeyTWNCDNOQCALEIJ-LAJNKCICSA-N
XLogP3.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_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-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate (CID 118222983) is methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate is COC(=O)Cc1cc(F)c(CN2S[C@H](c3ccccc3)C(=O)C(=O)[C@@H]2C)cc1F.
What is the InChIKey of methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
The InChIKey is TWNCDNOQCALEIJ-LAJNKCICSA-N. The full InChI is InChI=1S/C21H19F2NO4S/c1-12-19(26)20(27)21(13-6-4-3-5-7-13)29-24(12)11-15-9-16(22)14(8-17(15)23)10-18(25)28-2/h3-9,12,21H,10-11H2,1-2H3/t12-,21+/m0/s1.
What are the key properties of methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate?
methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate has a molecular weight of 419.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetate is sourced from PubChem (CID 118222983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).