(4S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole

C24H21F3N4OS — CID 70227597

About (4S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole

(4S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 70227597) has the molecular formula C24H21F3N4OS and a molecular weight of 470.52 g/mol. Its IUPAC name is (4S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

• Compound Name: (4S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• PubChem CID: 70227597
• Molecular Formula: C24H21F3N4OS
• Molecular Weight: 470.52 g/mol
• Exact Mass: 470.14
• IUPAC Name: (4S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• SMILES: COc1nc(-c2nc3c(s2)CCC[C@H]3c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C24H21F3N4OS/c1-14-12-31(13-28-14)19-11-10-18(29-22(19)32-2)23-30-21-17(4-3-5-20(21)33-23)15-6-8-16(9-7-15)24(25,26)27/h6-13,17H,3-5H2,1-2H3/t17-/m0/s1
• InChIKey: NGGFHYDFEXWNLE-KRWDZBQOSA-N
• XLogP: 6.19
• TPSA: 52.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.52
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?

The IUPAC name of (4S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 70227597) is (4S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole.

What is the SMILES notation for (4S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?

The canonical SMILES for (4S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole is COc1nc(-c2nc3c(s2)CCC[C@H]3c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of (4S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?

The InChIKey is NGGFHYDFEXWNLE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21F3N4OS/c1-14-12-31(13-28-14)19-11-10-18(29-22(19)32-2)23-30-21-17(4-3-5-20(21)33-23)15-6-8-16(9-7-15)24(25,26)27/h6-13,17H,3-5H2,1-2H3/t17-/m0/s1.

What are the key properties of (4S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?

(4S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 470.52 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 70227597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).