3,5a,10-trimethyl-8-[4-(trifluoromethyl)anilino]-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one

C23H25F3N2O2S — CID 3770984

IUPAC3,5a,10-trimethyl-8-[4-(trifluoromethyl)anilino]-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
SMILESCC1C(=O)OC2C1CCC1(C)Cc3sc(Nc4ccc(C(F)(F)F)cc4)nc3C(C)C21
InChIInChI=1S/C23H25F3N2O2S/c1-11-15-8-9-22(3)10-16-18(12(2)17(22)19(15)30-20(11)29)28-21(31-16)27-14-6-4-13(5-7-14)23(24,25)26/h4-7,11-12,15,17,19H,8-10H2,1-3H3,(H,27,28)
InChIKeyZSOOWWZZMDBQRX-UHFFFAOYSA-N
MW450.53 g/mol
LogP6.16
Rot. Bonds2

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

3,5a,10-trimethyl-8-[4-(trifluoromethyl)anilino]-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one (PubChem CID 3770984) has the molecular formula C23H25F3N2O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is 3,5a,10-trimethyl-8-[4-(trifluoromethyl)anilino]-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one.

Molecular Properties

Compound Name3,5a,10-trimethyl-8-[4-(trifluoromethyl)anilino]-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
PubChem CID3770984
Molecular FormulaC23H25F3N2O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name3,5a,10-trimethyl-8-[4-(trifluoromethyl)anilino]-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
SMILESCC1C(=O)OC2C1CCC1(C)Cc3sc(Nc4ccc(C(F)(F)F)cc4)nc3C(C)C21
InChIInChI=1S/C23H25F3N2O2S/c1-11-15-8-9-22(3)10-16-18(12(2)17(22)19(15)30-20(11)29)28-21(31-16)27-14-6-4-13(5-7-14)23(24,25)26/h4-7,11-12,15,17,19H,8-10H2,1-3H3,(H,27,28)
InChIKeyZSOOWWZZMDBQRX-UHFFFAOYSA-N
XLogP6.16
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,5a,10-trimethyl-8-[4-(trifluoromethyl)anilino]-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 3,5a,10-trimethyl-8-[4-(trifluoromethyl)anilino]-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
The IUPAC name of 3,5a,10-trimethyl-8-[4-(trifluoromethyl)anilino]-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one (CID 3770984) is 3,5a,10-trimethyl-8-[4-(trifluoromethyl)anilino]-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 3,5a,10-trimethyl-8-[4-(trifluoromethyl)anilino]-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
The canonical SMILES for 3,5a,10-trimethyl-8-[4-(trifluoromethyl)anilino]-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one is CC1C(=O)OC2C1CCC1(C)Cc3sc(Nc4ccc(C(F)(F)F)cc4)nc3C(C)C21.
What is the InChIKey of 3,5a,10-trimethyl-8-[4-(trifluoromethyl)anilino]-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
The InChIKey is ZSOOWWZZMDBQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O2S/c1-11-15-8-9-22(3)10-16-18(12(2)17(22)19(15)30-20(11)29)28-21(31-16)27-14-6-4-13(5-7-14)23(24,25)26/h4-7,11-12,15,17,19H,8-10H2,1-3H3,(H,27,28).
What are the key properties of 3,5a,10-trimethyl-8-[4-(trifluoromethyl)anilino]-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one?
3,5a,10-trimethyl-8-[4-(trifluoromethyl)anilino]-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one has a molecular weight of 450.53 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5a,10-trimethyl-8-[4-(trifluoromethyl)anilino]-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one is sourced from PubChem (CID 3770984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).