(3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one

C22H25FN2O2S — CID 11866179

IUPAC(3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C22H25FN2O2S/c1-11-15-8-9-22(3)10-16-18(12(2)17(22)19(15)27-20(11)26)25-21(28-16)24-14-6-4-13(23)5-7-14/h4-7,11-12,15,17,19H,8-10H2,1-3H3,(H,24,25)/t11-,12-,15-,17+,19-,22-/m0/s1
InChIKeyKLOVLUHONZMRDN-CXWDKBBJSA-N
MW400.52 g/mol
LogP5.28
Rot. Bonds2

About (3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one

(3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one (PubChem CID 11866179) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is (3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one.

Molecular Properties

Compound Name(3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
PubChem CID11866179
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC Name(3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C22H25FN2O2S/c1-11-15-8-9-22(3)10-16-18(12(2)17(22)19(15)27-20(11)26)25-21(28-16)24-14-6-4-13(23)5-7-14/h4-7,11-12,15,17,19H,8-10H2,1-3H3,(H,24,25)/t11-,12-,15-,17+,19-,22-/m0/s1
InChIKeyKLOVLUHONZMRDN-CXWDKBBJSA-N
XLogP5.28
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
The IUPAC name of (3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one (CID 11866179) is (3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one.
What is the SMILES notation for (3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
The canonical SMILES for (3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(Nc4ccc(F)cc4)nc3[C@@H](C)[C@H]21.
What is the InChIKey of (3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
The InChIKey is KLOVLUHONZMRDN-CXWDKBBJSA-N. The full InChI is InChI=1S/C22H25FN2O2S/c1-11-15-8-9-22(3)10-16-18(12(2)17(22)19(15)27-20(11)26)25-21(28-16)24-14-6-4-13(23)5-7-14/h4-7,11-12,15,17,19H,8-10H2,1-3H3,(H,24,25)/t11-,12-,15-,17+,19-,22-/m0/s1.
What are the key properties of (3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
(3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one has a molecular weight of 400.52 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one is sourced from PubChem (CID 11866179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).