2-[[2-[(3S,6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid

C32H32F4N4O7S2 — CID 130282307

IUPAC2-[[2-[(3S,6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid
SMILESC[C@@H]1CC2C[C@H](OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC1N2c1nc2c(F)cc(C(=O)NCCS(=O)(=O)O)cc2s1
InChIInChI=1S/C32H32F4N4O7S2/c1-16-10-19-13-20(45-15-22-27(39-47-29(22)17-6-7-17)21-4-2-3-5-25(21)46-32(34,35)36)14-24(16)40(19)31-38-28-23(33)11-18(12-26(28)48-31)30(41)37-8-9-49(42,43)44/h2-5,11-12,16-17,19-20,24H,6-10,13-15H2,1H3,(H,37,41)(H,42,43,44)/t16-,19?,20+,24?/m1/s1
InChIKeyOFYBEMCGVXQQST-NZBVYWSLSA-N
MW724.75 g/mol
LogP6.45
Rot. Bonds11

About 2-[[2-[(3S,6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid

2-[[2-[(3S,6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid (PubChem CID 130282307) has the molecular formula C32H32F4N4O7S2 and a molecular weight of 724.75 g/mol. Its IUPAC name is 2-[[2-[(3S,6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-[(3S,6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid
PubChem CID130282307
Molecular FormulaC32H32F4N4O7S2
Molecular Weight724.75 g/mol
Exact Mass724.16
IUPAC Name2-[[2-[(3S,6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid
SMILESC[C@@H]1CC2C[C@H](OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC1N2c1nc2c(F)cc(C(=O)NCCS(=O)(=O)O)cc2s1
InChIInChI=1S/C32H32F4N4O7S2/c1-16-10-19-13-20(45-15-22-27(39-47-29(22)17-6-7-17)21-4-2-3-5-25(21)46-32(34,35)36)14-24(16)40(19)31-38-28-23(33)11-18(12-26(28)48-31)30(41)37-8-9-49(42,43)44/h2-5,11-12,16-17,19-20,24H,6-10,13-15H2,1H3,(H,37,41)(H,42,43,44)/t16-,19?,20+,24?/m1/s1
InChIKeyOFYBEMCGVXQQST-NZBVYWSLSA-N
XLogP6.45
TPSA144.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.75
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[2-[(3S,6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3S,6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2-[(3S,6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid (CID 130282307) is 2-[[2-[(3S,6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-[(3S,6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-[(3S,6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid is C[C@@H]1CC2C[C@H](OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC1N2c1nc2c(F)cc(C(=O)NCCS(=O)(=O)O)cc2s1.
What is the InChIKey of 2-[[2-[(3S,6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid?
The InChIKey is OFYBEMCGVXQQST-NZBVYWSLSA-N. The full InChI is InChI=1S/C32H32F4N4O7S2/c1-16-10-19-13-20(45-15-22-27(39-47-29(22)17-6-7-17)21-4-2-3-5-25(21)46-32(34,35)36)14-24(16)40(19)31-38-28-23(33)11-18(12-26(28)48-31)30(41)37-8-9-49(42,43)44/h2-5,11-12,16-17,19-20,24H,6-10,13-15H2,1H3,(H,37,41)(H,42,43,44)/t16-,19?,20+,24?/m1/s1.
What are the key properties of 2-[[2-[(3S,6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid?
2-[[2-[(3S,6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid has a molecular weight of 724.75 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3S,6R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 130282307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).