tert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate

C31H40F2N4O4S — CID 145063198

IUPACtert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate
SMILESC/C=S1/N(C(=O)OC(C)(C)C)[C@H](C)[C@H]2[C@@H](/C=C/c3ccc(-c4cccnc4OC)cn3)[C@H](C)C(F)(F)C[C@@]21CC(N)=O
InChIInChI=1S/C31H40F2N4O4S/c1-8-42-30(16-25(34)38)18-31(32,33)19(2)23(26(30)20(3)37(42)28(39)41-29(4,5)6)14-13-22-12-11-21(17-36-22)24-10-9-15-35-27(24)40-7/h8-15,17,19-20,23,26H,16,18H2,1-7H3,(H2,34,38)/b14-13+/t19-,20+,23-,26-,30-,42?/m0/s1
InChIKeyGCRRDFOJIYAXDI-OIVVGUKLSA-N
MW602.75 g/mol
LogP6.33
Rot. Bonds6

About tert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate

tert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate (PubChem CID 145063198) has the molecular formula C31H40F2N4O4S and a molecular weight of 602.75 g/mol. Its IUPAC name is tert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate
PubChem CID145063198
Molecular FormulaC31H40F2N4O4S
Molecular Weight602.75 g/mol
Exact Mass602.27
IUPAC Nametert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate
SMILESC/C=S1/N(C(=O)OC(C)(C)C)[C@H](C)[C@H]2[C@@H](/C=C/c3ccc(-c4cccnc4OC)cn3)[C@H](C)C(F)(F)C[C@@]21CC(N)=O
InChIInChI=1S/C31H40F2N4O4S/c1-8-42-30(16-25(34)38)18-31(32,33)19(2)23(26(30)20(3)37(42)28(39)41-29(4,5)6)14-13-22-12-11-21(17-36-22)24-10-9-15-35-27(24)40-7/h8-15,17,19-20,23,26H,16,18H2,1-7H3,(H2,34,38)/b14-13+/t19-,20+,23-,26-,30-,42?/m0/s1
InChIKeyGCRRDFOJIYAXDI-OIVVGUKLSA-N
XLogP6.33
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.75
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3R,3aR,4S,5S,7aR)-7a-(2-amino-2-oxoethyl)-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate
CID 121284268
(3R,3aR,4S,5S,7aR)-3-tert-butyl-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-1,1-dioxo-4,5,7,7a-tetrahydro-3aH-1,2-benzothiazole-2-carboxylic acid
CID 121284278
(1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione
CID 130206715
(1S,3R,4S)-5-fluoro-3-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4-methyl-6-methylidene-2-[(1R)-1-(phosphanylamino)ethyl]bicyclo[3.2.1]octan-1-ol
CID 121290937
2-[(3R,3aR,4S,5S,7aR)-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-6,6-difluoro-3,5-dimethyl-1,1-dioxo-2,3,3a,4,5,7-hexahydro-1,2-benzothiazol-7a-yl]acetic acid
CID 121284279
(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
CID 121335514
2-[6-[2-[(3R,3aS,4R,5S,7aR)-7a-(3-tert-butyl-1H-pyrazol-5-yl)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 154056578
1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea
CID 121335529
2-[6-[(E)-2-[(3R,4R,7aS)-6,6-difluoro-3,5-dimethyl-7a-(1,3-oxazol-4-ylmethylamino)-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 127053974
methyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate
CID 121475775
tert-butyl 4-hydroxy-3-[(2-methoxy-3-pyridinyl)methyl]piperidine-1-carboxylate
CID 104928493
tert-butyl 4-[[[2-(2-methoxy-3-pyridinyl)acetyl]amino]methyl]piperidine-1-carboxylate
CID 139805161

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate?
The IUPAC name of tert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate (CID 145063198) is tert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate.
What is the SMILES notation for tert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate?
The canonical SMILES for tert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate is C/C=S1/N(C(=O)OC(C)(C)C)[C@H](C)[C@H]2[C@@H](/C=C/c3ccc(-c4cccnc4OC)cn3)[C@H](C)C(F)(F)C[C@@]21CC(N)=O.
What is the InChIKey of tert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate?
The InChIKey is GCRRDFOJIYAXDI-OIVVGUKLSA-N. The full InChI is InChI=1S/C31H40F2N4O4S/c1-8-42-30(16-25(34)38)18-31(32,33)19(2)23(26(30)20(3)37(42)28(39)41-29(4,5)6)14-13-22-12-11-21(17-36-22)24-10-9-15-35-27(24)40-7/h8-15,17,19-20,23,26H,16,18H2,1-7H3,(H2,34,38)/b14-13+/t19-,20+,23-,26-,30-,42?/m0/s1.
What are the key properties of tert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate?
tert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate has a molecular weight of 602.75 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1E,3R,3aR,4S,5S,7aS)-7a-(2-amino-2-oxoethyl)-1-ethylidene-6,6-difluoro-4-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-1,2-benzothiazole-2-carboxylate is sourced from PubChem (CID 145063198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).