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

C25H25F2NO6S — CID 118223113

IUPACdiethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(F)c(CN2S[C@H](c3ccccc3)C(=O)C(=O)[C@@H]2C)cc1F
InChIInChI=1S/C25H25F2NO6S/c1-4-33-24(31)20(25(32)34-5-2)17-12-18(26)16(11-19(17)27)13-28-14(3)21(29)22(30)23(35-28)15-9-7-6-8-10-15/h6-12,14,20,23H,4-5,13H2,1-3H3/t14-,23+/m0/s1
InChIKeyLGFPEVDUGZYEKN-LFVRLGFBSA-N
MW505.54 g/mol
LogP3.91
Rot. Bonds8

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

diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate (PubChem CID 118223113) has the molecular formula C25H25F2NO6S and a molecular weight of 505.54 g/mol. Its IUPAC name is diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate
PubChem CID118223113
Molecular FormulaC25H25F2NO6S
Molecular Weight505.54 g/mol
Exact Mass505.14
IUPAC Namediethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(F)c(CN2S[C@H](c3ccccc3)C(=O)C(=O)[C@@H]2C)cc1F
InChIInChI=1S/C25H25F2NO6S/c1-4-33-24(31)20(25(32)34-5-2)17-12-18(26)16(11-19(17)27)13-28-14(3)21(29)22(30)23(35-28)15-9-7-6-8-10-15/h6-12,14,20,23H,4-5,13H2,1-3H3/t14-,23+/m0/s1
InChIKeyLGFPEVDUGZYEKN-LFVRLGFBSA-N
XLogP3.91
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate?
The IUPAC name of diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate (CID 118223113) is diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate.
What is the SMILES notation for diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate?
The canonical SMILES for diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate is CCOC(=O)C(C(=O)OCC)c1cc(F)c(CN2S[C@H](c3ccccc3)C(=O)C(=O)[C@@H]2C)cc1F.
What is the InChIKey of diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate?
The InChIKey is LGFPEVDUGZYEKN-LFVRLGFBSA-N. The full InChI is InChI=1S/C25H25F2NO6S/c1-4-33-24(31)20(25(32)34-5-2)17-12-18(26)16(11-19(17)27)13-28-14(3)21(29)22(30)23(35-28)15-9-7-6-8-10-15/h6-12,14,20,23H,4-5,13H2,1-3H3/t14-,23+/m0/s1.
What are the key properties of diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate?
diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate has a molecular weight of 505.54 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate is sourced from PubChem (CID 118223113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).