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

C23H26N2O4S — CID 26763233

IUPAC4-[[(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
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(Nc4ccc(C(=O)O)cc4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C23H26N2O4S/c1-11-15-8-9-23(3)10-16-18(12(2)17(23)19(15)29-21(11)28)25-22(30-16)24-14-6-4-13(5-7-14)20(26)27/h4-7,11-12,15,17,19H,8-10H2,1-3H3,(H,24,25)(H,26,27)/t11-,12-,15-,17+,19-,23-/m0/s1
InChIKeyNPGJAXIXSGXBEG-WCDZIMQISA-N
MW426.54 g/mol
LogP4.84
Rot. Bonds3

About 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

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 (PubChem CID 26763233) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID26763233
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name4-[[(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
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(Nc4ccc(C(=O)O)cc4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C23H26N2O4S/c1-11-15-8-9-23(3)10-16-18(12(2)17(23)19(15)29-21(11)28)25-22(30-16)24-14-6-4-13(5-7-14)20(26)27/h4-7,11-12,15,17,19H,8-10H2,1-3H3,(H,24,25)(H,26,27)/t11-,12-,15-,17+,19-,23-/m0/s1
InChIKeyNPGJAXIXSGXBEG-WCDZIMQISA-N
XLogP4.84
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(Nc4ccc(C(=O)O)cc4)nc3[C@@H](C)[C@H]21.
What is the InChIKey of 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?
The InChIKey is NPGJAXIXSGXBEG-WCDZIMQISA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-11-15-8-9-23(3)10-16-18(12(2)17(23)19(15)29-21(11)28)25-22(30-16)24-14-6-4-13(5-7-14)20(26)27/h4-7,11-12,15,17,19H,8-10H2,1-3H3,(H,24,25)(H,26,27)/t11-,12-,15-,17+,19-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 426.54 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26763233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).