4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]octanoic acid

C21H28N2O4S — CID 3100693

IUPAC4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]octanoic acid
SMILESCCCCC(CCC(=O)O)(C(=O)OCC)c1csc(Nc2ccc(C)cc2)n1
InChIInChI=1S/C21H28N2O4S/c1-4-6-12-21(13-11-18(24)25,19(26)27-5-2)17-14-28-20(23-17)22-16-9-7-15(3)8-10-16/h7-10,14H,4-6,11-13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyTUIOYHLVYKFMEQ-UHFFFAOYSA-N
MW404.53 g/mol
LogP5.05
Rot. Bonds11

About 4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]octanoic acid

4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]octanoic acid (PubChem CID 3100693) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]octanoic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]octanoic acid
PubChem CID3100693
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]octanoic acid
SMILESCCCCC(CCC(=O)O)(C(=O)OCC)c1csc(Nc2ccc(C)cc2)n1
InChIInChI=1S/C21H28N2O4S/c1-4-6-12-21(13-11-18(24)25,19(26)27-5-2)17-14-28-20(23-17)22-16-9-7-15(3)8-10-16/h7-10,14H,4-6,11-13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyTUIOYHLVYKFMEQ-UHFFFAOYSA-N
XLogP5.05
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]octanoic acid?
The IUPAC name of 4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]octanoic acid (CID 3100693) is 4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]octanoic acid.
What is the SMILES notation for 4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]octanoic acid?
The canonical SMILES for 4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]octanoic acid is CCCCC(CCC(=O)O)(C(=O)OCC)c1csc(Nc2ccc(C)cc2)n1.
What is the InChIKey of 4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]octanoic acid?
The InChIKey is TUIOYHLVYKFMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-4-6-12-21(13-11-18(24)25,19(26)27-5-2)17-14-28-20(23-17)22-16-9-7-15(3)8-10-16/h7-10,14H,4-6,11-13H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]octanoic acid?
4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]octanoic acid has a molecular weight of 404.53 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]octanoic acid is sourced from PubChem (CID 3100693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).