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

C22H26N2O3S — CID 11866175

IUPAC(3S,3aS,5aS,10S,10aS,10bS)-8-(4-hydroxyanilino)-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(O)cc4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C22H26N2O3S/c1-11-15-8-9-22(3)10-16-18(12(2)17(22)19(15)27-20(11)26)24-21(28-16)23-13-4-6-14(25)7-5-13/h4-7,11-12,15,17,19,25H,8-10H2,1-3H3,(H,23,24)/t11-,12-,15-,17+,19-,22-/m0/s1
InChIKeyJPWJSUFHXXKTOH-CXWDKBBJSA-N
MW398.53 g/mol
LogP4.85
Rot. Bonds2

About (3S,3aS,5aS,10S,10aS,10bS)-8-(4-hydroxyanilino)-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-hydroxyanilino)-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 11866175) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (3S,3aS,5aS,10S,10aS,10bS)-8-(4-hydroxyanilino)-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-hydroxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
PubChem CID11866175
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name(3S,3aS,5aS,10S,10aS,10bS)-8-(4-hydroxyanilino)-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(O)cc4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C22H26N2O3S/c1-11-15-8-9-22(3)10-16-18(12(2)17(22)19(15)27-20(11)26)24-21(28-16)23-13-4-6-14(25)7-5-13/h4-7,11-12,15,17,19,25H,8-10H2,1-3H3,(H,23,24)/t11-,12-,15-,17+,19-,22-/m0/s1
InChIKeyJPWJSUFHXXKTOH-CXWDKBBJSA-N
XLogP4.85
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3aS,5aS,10S,10aS,10bS)-8-(4-hydroxyanilino)-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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Related Compounds

1-(3,5a,10-Trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-3-(3-methylsulfanylphenyl)urea
CID 3667020
1-(3,5a,10-Trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-3-(2,4-difluorophenyl)urea
CID 3684700
N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2-(2-methoxyphenyl)acetamide
CID 4665555
(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
(3S,3aS,5aS,10S,10aS,10bS)-8-(benzylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
CID 11866176
1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-(4-phenoxyphenyl)urea
CID 11882520
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,2-dimethylpropanamide
CID 11883016
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]hexanamide
CID 11885092
4-[[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]amino]benzoic acid
CID 26763233
(3S,3aS,5aS,10S,10aS,10bS)-8-anilino-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
CID 11866174
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 11885045
(1S,2R,13R,14S,18S)-7-(4-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
CID 155927425

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,10S,10aS,10bS)-8-(4-hydroxyanilino)-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-hydroxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one (CID 11866175) is (3S,3aS,5aS,10S,10aS,10bS)-8-(4-hydroxyanilino)-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-hydroxyanilino)-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-hydroxyanilino)-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(O)cc4)nc3[C@@H](C)[C@H]21.
What is the InChIKey of (3S,3aS,5aS,10S,10aS,10bS)-8-(4-hydroxyanilino)-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 JPWJSUFHXXKTOH-CXWDKBBJSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-11-15-8-9-22(3)10-16-18(12(2)17(22)19(15)27-20(11)26)24-21(28-16)23-13-4-6-14(25)7-5-13/h4-7,11-12,15,17,19,25H,8-10H2,1-3H3,(H,23,24)/t11-,12-,15-,17+,19-,22-/m0/s1.
What are the key properties of (3S,3aS,5aS,10S,10aS,10bS)-8-(4-hydroxyanilino)-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-hydroxyanilino)-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 398.53 g/mol, XLogP of 4.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,10S,10aS,10bS)-8-(4-hydroxyanilino)-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 11866175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).