ethyl 3-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-3-oxopropanoate

C25H24F2N2O5S — CID 90331856

IUPACethyl 3-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIInChI=1S/C25H24F2N2O5S/c1-2-33-22(31)12-20(30)21-10-16-13-35-24(28-23(32)15-6-4-3-5-7-15)29-25(16,14-34-21)18-9-8-17(26)11-19(18)27/h3-9,11,16,21H,2,10,12-14H2,1H3,(H,28,29,32)/t16-,21+,25-/m0/s1
InChIKeyIPERLBHMKTYWJB-LMNXFLSBSA-N
MW502.54 g/mol
LogP3.62
Rot. Bonds6

About ethyl 3-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-3-oxopropanoate

ethyl 3-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-3-oxopropanoate (PubChem CID 90331856) has the molecular formula C25H24F2N2O5S and a molecular weight of 502.54 g/mol. Its IUPAC name is ethyl 3-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-3-oxopropanoate
PubChem CID90331856
Molecular FormulaC25H24F2N2O5S
Molecular Weight502.54 g/mol
Exact Mass502.14
IUPAC Nameethyl 3-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIInChI=1S/C25H24F2N2O5S/c1-2-33-22(31)12-20(30)21-10-16-13-35-24(28-23(32)15-6-4-3-5-7-15)29-25(16,14-34-21)18-9-8-17(26)11-19(18)27/h3-9,11,16,21H,2,10,12-14H2,1H3,(H,28,29,32)/t16-,21+,25-/m0/s1
InChIKeyIPERLBHMKTYWJB-LMNXFLSBSA-N
XLogP3.62
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-3-oxopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-3-oxopropanoate (CID 90331856) is ethyl 3-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-3-oxopropanoate is CCOC(=O)CC(=O)[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.
What is the InChIKey of ethyl 3-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-3-oxopropanoate?
The InChIKey is IPERLBHMKTYWJB-LMNXFLSBSA-N. The full InChI is InChI=1S/C25H24F2N2O5S/c1-2-33-22(31)12-20(30)21-10-16-13-35-24(28-23(32)15-6-4-3-5-7-15)29-25(16,14-34-21)18-9-8-17(26)11-19(18)27/h3-9,11,16,21H,2,10,12-14H2,1H3,(H,28,29,32)/t16-,21+,25-/m0/s1.
What are the key properties of ethyl 3-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-3-oxopropanoate?
ethyl 3-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-3-oxopropanoate has a molecular weight of 502.54 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4aR,6R,8aS)-2-benzamido-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-3-oxopropanoate is sourced from PubChem (CID 90331856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).