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

C21H24N2O2S — CID 11866377

IUPAC(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-pyridin-3-yl-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(-c4cccnc4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C21H24N2O2S/c1-11-14-6-7-21(3)9-15-17(12(2)16(21)18(14)25-20(11)24)23-19(26-15)13-5-4-8-22-10-13/h4-5,8,10-12,14,16,18H,6-7,9H2,1-3H3/t11-,12-,14-,16+,18-,21-/m0/s1
InChIKeySBDOFRHYFNAVNN-KNCIANHMSA-N
MW368.50 g/mol
LogP4.46
Rot. Bonds1

About (3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-pyridin-3-yl-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)-3,5a,10-trimethyl-8-pyridin-3-yl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one (PubChem CID 11866377) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is (3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-pyridin-3-yl-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)-3,5a,10-trimethyl-8-pyridin-3-yl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
PubChem CID11866377
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-pyridin-3-yl-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(-c4cccnc4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C21H24N2O2S/c1-11-14-6-7-21(3)9-15-17(12(2)16(21)18(14)25-20(11)24)23-19(26-15)13-5-4-8-22-10-13/h4-5,8,10-12,14,16,18H,6-7,9H2,1-3H3/t11-,12-,14-,16+,18-,21-/m0/s1
InChIKeySBDOFRHYFNAVNN-KNCIANHMSA-N
XLogP4.46
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-pyridin-3-yl-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)-3,5a,10-trimethyl-8-pyridin-3-yl-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)-3,5a,10-trimethyl-8-pyridin-3-yl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one (CID 11866377) is (3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-pyridin-3-yl-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)-3,5a,10-trimethyl-8-pyridin-3-yl-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)-3,5a,10-trimethyl-8-pyridin-3-yl-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(-c4cccnc4)nc3[C@@H](C)[C@H]21.
What is the InChIKey of (3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-pyridin-3-yl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
The InChIKey is SBDOFRHYFNAVNN-KNCIANHMSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-11-14-6-7-21(3)9-15-17(12(2)16(21)18(14)25-20(11)24)23-19(26-15)13-5-4-8-22-10-13/h4-5,8,10-12,14,16,18H,6-7,9H2,1-3H3/t11-,12-,14-,16+,18-,21-/m0/s1.
What are the key properties of (3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-pyridin-3-yl-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)-3,5a,10-trimethyl-8-pyridin-3-yl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one has a molecular weight of 368.50 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-pyridin-3-yl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one is sourced from PubChem (CID 11866377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).