2-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid

C23H25F3N2O2S2 — CID 155516325

IUPAC2-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid
SMILESCCCCCCC(Sc1nc2ccc(NCc3ccc(C(F)(F)F)cc3)cc2s1)C(=O)O
InChIInChI=1S/C23H25F3N2O2S2/c1-2-3-4-5-6-19(21(29)30)31-22-28-18-12-11-17(13-20(18)32-22)27-14-15-7-9-16(10-8-15)23(24,25)26/h7-13,19,27H,2-6,14H2,1H3,(H,29,30)
InChIKeyZYBOERMXPJUKQI-UHFFFAOYSA-N
MW482.59 g/mol
LogP7.44
Rot. Bonds11

About 2-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid

2-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid (PubChem CID 155516325) has the molecular formula C23H25F3N2O2S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid.

Molecular Properties

Compound Name2-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid
PubChem CID155516325
Molecular FormulaC23H25F3N2O2S2
Molecular Weight482.59 g/mol
Exact Mass482.13
IUPAC Name2-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid
SMILESCCCCCCC(Sc1nc2ccc(NCc3ccc(C(F)(F)F)cc3)cc2s1)C(=O)O
InChIInChI=1S/C23H25F3N2O2S2/c1-2-3-4-5-6-19(21(29)30)31-22-28-18-12-11-17(13-20(18)32-22)27-14-15-7-9-16(10-8-15)23(24,25)26/h7-13,19,27H,2-6,14H2,1H3,(H,29,30)
InChIKeyZYBOERMXPJUKQI-UHFFFAOYSA-N
XLogP7.44
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid?
The IUPAC name of 2-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid (CID 155516325) is 2-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid.
What is the SMILES notation for 2-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid?
The canonical SMILES for 2-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid is CCCCCCC(Sc1nc2ccc(NCc3ccc(C(F)(F)F)cc3)cc2s1)C(=O)O.
What is the InChIKey of 2-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid?
The InChIKey is ZYBOERMXPJUKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O2S2/c1-2-3-4-5-6-19(21(29)30)31-22-28-18-12-11-17(13-20(18)32-22)27-14-15-7-9-16(10-8-15)23(24,25)26/h7-13,19,27H,2-6,14H2,1H3,(H,29,30).
What are the key properties of 2-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid?
2-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid has a molecular weight of 482.59 g/mol, XLogP of 7.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid is sourced from PubChem (CID 155516325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).