3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid

C24H26N2O5S — CID 90794449

IUPAC3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
SMILESCOc1ccc(N(Cc2cncs2)c2cccc(C(=O)O)c2)cc1OCCC1CCOC1
InChIInChI=1S/C24H26N2O5S/c1-29-22-6-5-20(12-23(22)31-10-8-17-7-9-30-15-17)26(14-21-13-25-16-32-21)19-4-2-3-18(11-19)24(27)28/h2-6,11-13,16-17H,7-10,14-15H2,1H3,(H,27,28)
InChIKeyHISXWLSRMGTBLR-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.99
Rot. Bonds10

About 3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid

3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid (PubChem CID 90794449) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
PubChem CID90794449
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
SMILESCOc1ccc(N(Cc2cncs2)c2cccc(C(=O)O)c2)cc1OCCC1CCOC1
InChIInChI=1S/C24H26N2O5S/c1-29-22-6-5-20(12-23(22)31-10-8-17-7-9-30-15-17)26(14-21-13-25-16-32-21)19-4-2-3-18(11-19)24(27)28/h2-6,11-13,16-17H,7-10,14-15H2,1H3,(H,27,28)
InChIKeyHISXWLSRMGTBLR-UHFFFAOYSA-N
XLogP4.99
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid?
The IUPAC name of 3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid (CID 90794449) is 3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid.
What is the SMILES notation for 3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid?
The canonical SMILES for 3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid is COc1ccc(N(Cc2cncs2)c2cccc(C(=O)O)c2)cc1OCCC1CCOC1.
What is the InChIKey of 3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid?
The InChIKey is HISXWLSRMGTBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-29-22-6-5-20(12-23(22)31-10-8-17-7-9-30-15-17)26(14-21-13-25-16-32-21)19-4-2-3-18(11-19)24(27)28/h2-6,11-13,16-17H,7-10,14-15H2,1H3,(H,27,28).
What are the key properties of 3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid?
3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid has a molecular weight of 454.55 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid is sourced from PubChem (CID 90794449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).