(5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazole

C28H27F3N2OS — CID 165386783

IUPAC(5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazole
SMILESC=C(C)[C@@H]1CC=C2c3sc(-c4ccc(Oc5ccc(C(F)(F)F)cn5)cc4)nc3C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C28H27F3N2OS/c1-16(2)19-7-11-22-25-23(13-17(3)27(22,4)14-19)33-26(35-25)18-5-9-21(10-6-18)34-24-12-8-20(15-32-24)28(29,30)31/h5-6,8-12,15,17,19H,1,7,13-14H2,2-4H3/t17-,19-,27+/m1/s1
InChIKeyXZODOIYVULQTJA-AJKIVAFUSA-N
MW496.60 g/mol
LogP8.58
Rot. Bonds4

About (5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazole

(5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazole (PubChem CID 165386783) has the molecular formula C28H27F3N2OS and a molecular weight of 496.60 g/mol. Its IUPAC name is (5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name(5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazole
PubChem CID165386783
Molecular FormulaC28H27F3N2OS
Molecular Weight496.60 g/mol
Exact Mass496.18
IUPAC Name(5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazole
SMILESC=C(C)[C@@H]1CC=C2c3sc(-c4ccc(Oc5ccc(C(F)(F)F)cn5)cc4)nc3C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C28H27F3N2OS/c1-16(2)19-7-11-22-25-23(13-17(3)27(22,4)14-19)33-26(35-25)18-5-9-21(10-6-18)34-24-12-8-20(15-32-24)28(29,30)31/h5-6,8-12,15,17,19H,1,7,13-14H2,2-4H3/t17-,19-,27+/m1/s1
InChIKeyXZODOIYVULQTJA-AJKIVAFUSA-N
XLogP8.58
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazole?
The IUPAC name of (5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazole (CID 165386783) is (5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazole.
What is the SMILES notation for (5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazole?
The canonical SMILES for (5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazole is C=C(C)[C@@H]1CC=C2c3sc(-c4ccc(Oc5ccc(C(F)(F)F)cn5)cc4)nc3C[C@@H](C)[C@]2(C)C1.
What is the InChIKey of (5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazole?
The InChIKey is XZODOIYVULQTJA-AJKIVAFUSA-N. The full InChI is InChI=1S/C28H27F3N2OS/c1-16(2)19-7-11-22-25-23(13-17(3)27(22,4)14-19)33-26(35-25)18-5-9-21(10-6-18)34-24-12-8-20(15-32-24)28(29,30)31/h5-6,8-12,15,17,19H,1,7,13-14H2,2-4H3/t17-,19-,27+/m1/s1.
What are the key properties of (5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazole?
(5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazole has a molecular weight of 496.60 g/mol, XLogP of 8.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazole is sourced from PubChem (CID 165386783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).