N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide

C21H18BrFN2O2S — CID 152739445

IUPACN-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESC=C[C@@H]1OC[C@]2(c3cc(Br)ccc3F)N=C(NC(=O)c3ccccc3)SC[C@H]12
InChIInChI=1S/C21H18BrFN2O2S/c1-2-18-16-11-28-20(24-19(26)13-6-4-3-5-7-13)25-21(16,12-27-18)15-10-14(22)8-9-17(15)23/h2-10,16,18H,1,11-12H2,(H,24,25,26)/t16-,18+,21-/m1/s1
InChIKeyZZHJQLTWUZKZLV-PLMTUMEDSA-N
MW461.36 g/mol
LogP4.52
Rot. Bonds3

About N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide

N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide (PubChem CID 152739445) has the molecular formula C21H18BrFN2O2S and a molecular weight of 461.36 g/mol. Its IUPAC name is N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
PubChem CID152739445
Molecular FormulaC21H18BrFN2O2S
Molecular Weight461.36 g/mol
Exact Mass460.03
IUPAC NameN-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
SMILESC=C[C@@H]1OC[C@]2(c3cc(Br)ccc3F)N=C(NC(=O)c3ccccc3)SC[C@H]12
InChIInChI=1S/C21H18BrFN2O2S/c1-2-18-16-11-28-20(24-19(26)13-6-4-3-5-7-13)25-21(16,12-27-18)15-10-14(22)8-9-17(15)23/h2-10,16,18H,1,11-12H2,(H,24,25,26)/t16-,18+,21-/m1/s1
InChIKeyZZHJQLTWUZKZLV-PLMTUMEDSA-N
XLogP4.52
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 122502837
(4aR,6R,8aS)-2-benzamido-8a-(5-bromo-2-fluorophenyl)-N-(1-oxopropan-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide
CID 86762658
N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 70259655
N-[(4aR,6R,8aS)-8a-(5-bromo-2,4-difluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 86762640
N-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 68589859
N-[7a-[2-fluoro-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 88949631
N-[(4aR,6S,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 118435542
N-[8a-(2,4-difluorophenyl)-4-methyl-6-phenyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 123560663
N-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 135125569
N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90253573
N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[(1R,2R)-2-methylcyclopropyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90253535
N-[8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 123172900

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The IUPAC name of N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide (CID 152739445) is N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide is C=C[C@@H]1OC[C@]2(c3cc(Br)ccc3F)N=C(NC(=O)c3ccccc3)SC[C@H]12.
What is the InChIKey of N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
The InChIKey is ZZHJQLTWUZKZLV-PLMTUMEDSA-N. The full InChI is InChI=1S/C21H18BrFN2O2S/c1-2-18-16-11-28-20(24-19(26)13-6-4-3-5-7-13)25-21(16,12-27-18)15-10-14(22)8-9-17(15)23/h2-10,16,18H,1,11-12H2,(H,24,25,26)/t16-,18+,21-/m1/s1.
What are the key properties of N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide?
N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide has a molecular weight of 461.36 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide is sourced from PubChem (CID 152739445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).