4-[2-(2,4-dichloroanilino)-5-methyl-1,3-thiazol-4-yl]-4-ethoxycarbonylhexanoic acid

C19H22Cl2N2O4S — CID 166504967

IUPAC4-[2-(2,4-dichloroanilino)-5-methyl-1,3-thiazol-4-yl]-4-ethoxycarbonylhexanoic acid
SMILESCCOC(=O)C(CC)(CCC(=O)O)c1nc(Nc2ccc(Cl)cc2Cl)sc1C
InChIInChI=1S/C19H22Cl2N2O4S/c1-4-19(9-8-15(24)25,17(26)27-5-2)16-11(3)28-18(23-16)22-14-7-6-12(20)10-13(14)21/h6-7,10H,4-5,8-9H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyOXYIRUGZUINBBS-UHFFFAOYSA-N
MW445.37 g/mol
LogP5.58
Rot. Bonds9

About 4-[2-(2,4-dichloroanilino)-5-methyl-1,3-thiazol-4-yl]-4-ethoxycarbonylhexanoic acid

4-[2-(2,4-dichloroanilino)-5-methyl-1,3-thiazol-4-yl]-4-ethoxycarbonylhexanoic acid (PubChem CID 166504967) has the molecular formula C19H22Cl2N2O4S and a molecular weight of 445.37 g/mol. Its IUPAC name is 4-[2-(2,4-dichloroanilino)-5-methyl-1,3-thiazol-4-yl]-4-ethoxycarbonylhexanoic acid.

Molecular Properties

Compound Name4-[2-(2,4-dichloroanilino)-5-methyl-1,3-thiazol-4-yl]-4-ethoxycarbonylhexanoic acid
PubChem CID166504967
Molecular FormulaC19H22Cl2N2O4S
Molecular Weight445.37 g/mol
Exact Mass444.07
IUPAC Name4-[2-(2,4-dichloroanilino)-5-methyl-1,3-thiazol-4-yl]-4-ethoxycarbonylhexanoic acid
SMILESCCOC(=O)C(CC)(CCC(=O)O)c1nc(Nc2ccc(Cl)cc2Cl)sc1C
InChIInChI=1S/C19H22Cl2N2O4S/c1-4-19(9-8-15(24)25,17(26)27-5-2)16-11(3)28-18(23-16)22-14-7-6-12(20)10-13(14)21/h6-7,10H,4-5,8-9H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyOXYIRUGZUINBBS-UHFFFAOYSA-N
XLogP5.58
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.37
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dichloroanilino)-5-methyl-1,3-thiazol-4-yl]-4-ethoxycarbonylhexanoic acid?
The IUPAC name of 4-[2-(2,4-dichloroanilino)-5-methyl-1,3-thiazol-4-yl]-4-ethoxycarbonylhexanoic acid (CID 166504967) is 4-[2-(2,4-dichloroanilino)-5-methyl-1,3-thiazol-4-yl]-4-ethoxycarbonylhexanoic acid.
What is the SMILES notation for 4-[2-(2,4-dichloroanilino)-5-methyl-1,3-thiazol-4-yl]-4-ethoxycarbonylhexanoic acid?
The canonical SMILES for 4-[2-(2,4-dichloroanilino)-5-methyl-1,3-thiazol-4-yl]-4-ethoxycarbonylhexanoic acid is CCOC(=O)C(CC)(CCC(=O)O)c1nc(Nc2ccc(Cl)cc2Cl)sc1C.
What is the InChIKey of 4-[2-(2,4-dichloroanilino)-5-methyl-1,3-thiazol-4-yl]-4-ethoxycarbonylhexanoic acid?
The InChIKey is OXYIRUGZUINBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O4S/c1-4-19(9-8-15(24)25,17(26)27-5-2)16-11(3)28-18(23-16)22-14-7-6-12(20)10-13(14)21/h6-7,10H,4-5,8-9H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-[2-(2,4-dichloroanilino)-5-methyl-1,3-thiazol-4-yl]-4-ethoxycarbonylhexanoic acid?
4-[2-(2,4-dichloroanilino)-5-methyl-1,3-thiazol-4-yl]-4-ethoxycarbonylhexanoic acid has a molecular weight of 445.37 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dichloroanilino)-5-methyl-1,3-thiazol-4-yl]-4-ethoxycarbonylhexanoic acid is sourced from PubChem (CID 166504967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).