diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate

C25H29F2NO6S — CID 118223067

IUPACdiethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C25H29F2NO6S/c1-4-33-24(29)23(25(30)34-5-2)19-14-20(26)18(13-21(19)27)15-28-16(3)11-12-22(35(28,31)32)17-9-7-6-8-10-17/h6-10,13-14,16,22-23H,4-5,11-12,15H2,1-3H3/t16-,22+/m0/s1
InChIKeyDSAMYGQVZZXQFO-KSFYIVLOSA-N
MW509.57 g/mol
LogP4.23
Rot. Bonds8

About diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate

diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate (PubChem CID 118223067) has the molecular formula C25H29F2NO6S and a molecular weight of 509.57 g/mol. Its IUPAC name is diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate
PubChem CID118223067
Molecular FormulaC25H29F2NO6S
Molecular Weight509.57 g/mol
Exact Mass509.17
IUPAC Namediethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C25H29F2NO6S/c1-4-33-24(29)23(25(30)34-5-2)19-14-20(26)18(13-21(19)27)15-28-16(3)11-12-22(35(28,31)32)17-9-7-6-8-10-17/h6-10,13-14,16,22-23H,4-5,11-12,15H2,1-3H3/t16-,22+/m0/s1
InChIKeyDSAMYGQVZZXQFO-KSFYIVLOSA-N
XLogP4.23
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate?
The IUPAC name of diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate (CID 118223067) is diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate.
What is the SMILES notation for diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate?
The canonical SMILES for diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate is CCOC(=O)C(C(=O)OCC)c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate?
The InChIKey is DSAMYGQVZZXQFO-KSFYIVLOSA-N. The full InChI is InChI=1S/C25H29F2NO6S/c1-4-33-24(29)23(25(30)34-5-2)19-14-20(26)18(13-21(19)27)15-28-16(3)11-12-22(35(28,31)32)17-9-7-6-8-10-17/h6-10,13-14,16,22-23H,4-5,11-12,15H2,1-3H3/t16-,22+/m0/s1.
What are the key properties of diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate?
diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate has a molecular weight of 509.57 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanedioate is sourced from PubChem (CID 118223067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).