4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid

C27H27FN2O3S — CID 138607031

IUPAC4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid
SMILESCC(C)COc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cccc(F)c3s2)cc1
InChIInChI=1S/C27H27FN2O3S/c1-18(2)17-33-22-12-8-19(9-13-22)14-15-30(16-20-6-10-21(11-7-20)26(31)32)27-29-24-5-3-4-23(28)25(24)34-27/h3-13,18H,14-17H2,1-2H3,(H,31,32)
InChIKeyNVQWWLQUPQJTSC-UHFFFAOYSA-N
MW478.59 g/mol
LogP6.42
Rot. Bonds10

About 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid

4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid (PubChem CID 138607031) has the molecular formula C27H27FN2O3S and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid
PubChem CID138607031
Molecular FormulaC27H27FN2O3S
Molecular Weight478.59 g/mol
Exact Mass478.17
IUPAC Name4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid
SMILESCC(C)COc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cccc(F)c3s2)cc1
InChIInChI=1S/C27H27FN2O3S/c1-18(2)17-33-22-12-8-19(9-13-22)14-15-30(16-20-6-10-21(11-7-20)26(31)32)27-29-24-5-3-4-23(28)25(24)34-27/h3-13,18H,14-17H2,1-2H3,(H,31,32)
InChIKeyNVQWWLQUPQJTSC-UHFFFAOYSA-N
XLogP6.42
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid (CID 138607031) is 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid is CC(C)COc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cccc(F)c3s2)cc1.
What is the InChIKey of 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid?
The InChIKey is NVQWWLQUPQJTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3S/c1-18(2)17-33-22-12-8-19(9-13-22)14-15-30(16-20-6-10-21(11-7-20)26(31)32)27-29-24-5-3-4-23(28)25(24)34-27/h3-13,18H,14-17H2,1-2H3,(H,31,32).
What are the key properties of 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid?
4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 478.59 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7-fluoro-1,3-benzothiazol-2-yl)-[2-[4-(2-methylpropoxy)phenyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 138607031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).