4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-ethoxycarbonyloctanoic acid

C22H30N2O5S — CID 3699087

IUPAC4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-ethoxycarbonyloctanoic acid
SMILESCCCCC(CCC(=O)O)(C(=O)OCC)c1csc(Nc2ccc(OCC)cc2)n1
InChIInChI=1S/C22H30N2O5S/c1-4-7-13-22(14-12-19(25)26,20(27)29-6-3)18-15-30-21(24-18)23-16-8-10-17(11-9-16)28-5-2/h8-11,15H,4-7,12-14H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyGGWRDSXIQRCPDL-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.14
Rot. Bonds13

About 4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-ethoxycarbonyloctanoic acid

4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-ethoxycarbonyloctanoic acid (PubChem CID 3699087) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-ethoxycarbonyloctanoic acid.

Molecular Properties

Compound Name4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-ethoxycarbonyloctanoic acid
PubChem CID3699087
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-ethoxycarbonyloctanoic acid
SMILESCCCCC(CCC(=O)O)(C(=O)OCC)c1csc(Nc2ccc(OCC)cc2)n1
InChIInChI=1S/C22H30N2O5S/c1-4-7-13-22(14-12-19(25)26,20(27)29-6-3)18-15-30-21(24-18)23-16-8-10-17(11-9-16)28-5-2/h8-11,15H,4-7,12-14H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyGGWRDSXIQRCPDL-UHFFFAOYSA-N
XLogP5.14
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-ethoxycarbonyloctanoic acid?
The IUPAC name of 4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-ethoxycarbonyloctanoic acid (CID 3699087) is 4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-ethoxycarbonyloctanoic acid.
What is the SMILES notation for 4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-ethoxycarbonyloctanoic acid?
The canonical SMILES for 4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-ethoxycarbonyloctanoic acid is CCCCC(CCC(=O)O)(C(=O)OCC)c1csc(Nc2ccc(OCC)cc2)n1.
What is the InChIKey of 4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-ethoxycarbonyloctanoic acid?
The InChIKey is GGWRDSXIQRCPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-4-7-13-22(14-12-19(25)26,20(27)29-6-3)18-15-30-21(24-18)23-16-8-10-17(11-9-16)28-5-2/h8-11,15H,4-7,12-14H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-ethoxycarbonyloctanoic acid?
4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-ethoxycarbonyloctanoic acid has a molecular weight of 434.56 g/mol, XLogP of 5.14, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]-4-ethoxycarbonyloctanoic acid is sourced from PubChem (CID 3699087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).