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

C25H25F2NO5S — CID 118223053

IUPACmethyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
SMILESCOC(=O)C1(c2cc(F)c(CN3S[C@@H](c4ccccc4)C(=O)C(=O)[C@@H]3C)cc2F)CCOCC1
InChIInChI=1S/C25H25F2NO5S/c1-15-21(29)22(30)23(16-6-4-3-5-7-16)34-28(15)14-17-12-20(27)18(13-19(17)26)25(24(31)32-2)8-10-33-11-9-25/h3-7,12-13,15,23H,8-11,14H2,1-2H3/t15-,23-/m0/s1
InChIKeyHGYCTHHWSUTQAG-WNSKOXEYSA-N
MW489.54 g/mol
LogP3.92
Rot. Bonds5

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

methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate (PubChem CID 118223053) has the molecular formula C25H25F2NO5S and a molecular weight of 489.54 g/mol. Its IUPAC name is methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
PubChem CID118223053
Molecular FormulaC25H25F2NO5S
Molecular Weight489.54 g/mol
Exact Mass489.14
IUPAC Namemethyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
SMILESCOC(=O)C1(c2cc(F)c(CN3S[C@@H](c4ccccc4)C(=O)C(=O)[C@@H]3C)cc2F)CCOCC1
InChIInChI=1S/C25H25F2NO5S/c1-15-21(29)22(30)23(16-6-4-3-5-7-16)34-28(15)14-17-12-20(27)18(13-19(17)26)25(24(31)32-2)8-10-33-11-9-25/h3-7,12-13,15,23H,8-11,14H2,1-2H3/t15-,23-/m0/s1
InChIKeyHGYCTHHWSUTQAG-WNSKOXEYSA-N
XLogP3.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate (CID 118223053) is methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate is COC(=O)C1(c2cc(F)c(CN3S[C@@H](c4ccccc4)C(=O)C(=O)[C@@H]3C)cc2F)CCOCC1.
What is the InChIKey of methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate?
The InChIKey is HGYCTHHWSUTQAG-WNSKOXEYSA-N. The full InChI is InChI=1S/C25H25F2NO5S/c1-15-21(29)22(30)23(16-6-4-3-5-7-16)34-28(15)14-17-12-20(27)18(13-19(17)26)25(24(31)32-2)8-10-33-11-9-25/h3-7,12-13,15,23H,8-11,14H2,1-2H3/t15-,23-/m0/s1.
What are the key properties of methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate?
methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate has a molecular weight of 489.54 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate is sourced from PubChem (CID 118223053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).