6-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-2-carboxylic acid

C24H20F3N3O3S — CID 58964748

IUPAC6-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(OCCCN(Cc2ccc(C(F)(F)F)cc2)c2nc3ccccc3s2)n1
InChIInChI=1S/C24H20F3N3O3S/c25-24(26,27)17-11-9-16(10-12-17)15-30(23-29-18-5-1-2-7-20(18)34-23)13-4-14-33-21-8-3-6-19(28-21)22(31)32/h1-3,5-12H,4,13-15H2,(H,31,32)
InChIKeyLRLXIOASSGDUFQ-UHFFFAOYSA-N
MW487.50 g/mol
LogP5.88
Rot. Bonds9

About 6-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-2-carboxylic acid

6-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-2-carboxylic acid (PubChem CID 58964748) has the molecular formula C24H20F3N3O3S and a molecular weight of 487.50 g/mol. Its IUPAC name is 6-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-2-carboxylic acid
PubChem CID58964748
Molecular FormulaC24H20F3N3O3S
Molecular Weight487.50 g/mol
Exact Mass487.12
IUPAC Name6-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(OCCCN(Cc2ccc(C(F)(F)F)cc2)c2nc3ccccc3s2)n1
InChIInChI=1S/C24H20F3N3O3S/c25-24(26,27)17-11-9-16(10-12-17)15-30(23-29-18-5-1-2-7-20(18)34-23)13-4-14-33-21-8-3-6-19(28-21)22(31)32/h1-3,5-12H,4,13-15H2,(H,31,32)
InChIKeyLRLXIOASSGDUFQ-UHFFFAOYSA-N
XLogP5.88
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-2-carboxylic acid?
The IUPAC name of 6-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-2-carboxylic acid (CID 58964748) is 6-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-2-carboxylic acid is O=C(O)c1cccc(OCCCN(Cc2ccc(C(F)(F)F)cc2)c2nc3ccccc3s2)n1.
What is the InChIKey of 6-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-2-carboxylic acid?
The InChIKey is LRLXIOASSGDUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3S/c25-24(26,27)17-11-9-16(10-12-17)15-30(23-29-18-5-1-2-7-20(18)34-23)13-4-14-33-21-8-3-6-19(28-21)22(31)32/h1-3,5-12H,4,13-15H2,(H,31,32).
What are the key properties of 6-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-2-carboxylic acid?
6-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-2-carboxylic acid has a molecular weight of 487.50 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1,3-benzothiazol-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 58964748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).