4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid

C21H22N2O3S — CID 25109512

IUPAC4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nccs2)cc1
InChIInChI=1S/C21H22N2O3S/c24-20(25)8-4-5-17-9-11-19(12-10-17)26-15-14-23(21-22-13-16-27-21)18-6-2-1-3-7-18/h1-3,6-7,9-13,16H,4-5,8,14-15H2,(H,24,25)
InChIKeyPCKMEEZOBNUBRO-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.77
Rot. Bonds10

About 4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid

4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid (PubChem CID 25109512) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid
PubChem CID25109512
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nccs2)cc1
InChIInChI=1S/C21H22N2O3S/c24-20(25)8-4-5-17-9-11-19(12-10-17)26-15-14-23(21-22-13-16-27-21)18-6-2-1-3-7-18/h1-3,6-7,9-13,16H,4-5,8,14-15H2,(H,24,25)
InChIKeyPCKMEEZOBNUBRO-UHFFFAOYSA-N
XLogP4.77
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid (CID 25109512) is 4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid is O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nccs2)cc1.
What is the InChIKey of 4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?
The InChIKey is PCKMEEZOBNUBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c24-20(25)8-4-5-17-9-11-19(12-10-17)26-15-14-23(21-22-13-16-27-21)18-6-2-1-3-7-18/h1-3,6-7,9-13,16H,4-5,8,14-15H2,(H,24,25).
What are the key properties of 4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?
4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid has a molecular weight of 382.49 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid is sourced from PubChem (CID 25109512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).