(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

C27H33F2N3O5S — CID 121284278

IUPAC(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
SMILESCOc1ncccc1-c1ccc(/C=C/[C@@H]2[C@H]3[C@@H](CC(F)(F)[C@H]2C)S(=O)(=O)N(C(=O)O)[C@@]3(C)C(C)(C)C)nc1
InChIInChI=1S/C27H33F2N3O5S/c1-16-19(12-11-18-10-9-17(15-31-18)20-8-7-13-30-23(20)37-6)22-21(14-27(16,28)29)38(35,36)32(24(33)34)26(22,5)25(2,3)4/h7-13,15-16,19,21-22H,14H2,1-6H3,(H,33,34)/b12-11+/t16-,19-,21+,22-,26+/m0/s1
InChIKeyZLAIMANQYLOXNF-OUISMYLUSA-N
MW549.64 g/mol
LogP5.57
Rot. Bonds4

About (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

(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 (PubChem CID 121284278) has the molecular formula C27H33F2N3O5S and a molecular weight of 549.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121284278
Molecular FormulaC27H33F2N3O5S
Molecular Weight549.64 g/mol
Exact Mass549.21
IUPAC Name(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
SMILESCOc1ncccc1-c1ccc(/C=C/[C@@H]2[C@H]3[C@@H](CC(F)(F)[C@H]2C)S(=O)(=O)N(C(=O)O)[C@@]3(C)C(C)(C)C)nc1
InChIInChI=1S/C27H33F2N3O5S/c1-16-19(12-11-18-10-9-17(15-31-18)20-8-7-13-30-23(20)37-6)22-21(14-27(16,28)29)38(35,36)32(24(33)34)26(22,5)25(2,3)4/h7-13,15-16,19,21-22H,14H2,1-6H3,(H,33,34)/b12-11+/t16-,19-,21+,22-,26+/m0/s1
InChIKeyZLAIMANQYLOXNF-OUISMYLUSA-N
XLogP5.57
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

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
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
(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
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
(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
1-[7-(2-methoxy-3-pyridinyl)-4,4-dioxo-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrol-2-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155866386
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,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 121335746
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
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
3-(4-bromophenyl)-2-methoxypyridine
CID 66862331

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ncccc1-c1ccc(/C=C/[C@@H]2[C@H]3[C@@H](CC(F)(F)[C@H]2C)S(=O)(=O)N(C(=O)O)[C@@]3(C)C(C)(C)C)nc1.
What is the InChIKey of (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?
The InChIKey is ZLAIMANQYLOXNF-OUISMYLUSA-N. The full InChI is InChI=1S/C27H33F2N3O5S/c1-16-19(12-11-18-10-9-17(15-31-18)20-8-7-13-30-23(20)37-6)22-21(14-27(16,28)29)38(35,36)32(24(33)34)26(22,5)25(2,3)4/h7-13,15-16,19,21-22H,14H2,1-6H3,(H,33,34)/b12-11+/t16-,19-,21+,22-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 549.64 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121284278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).