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

C19H24N2O4S — CID 3100701

IUPAC4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid
SMILESCCOC(=O)C(CC)(CCC(=O)O)c1csc(Nc2ccc(C)cc2)n1
InChIInChI=1S/C19H24N2O4S/c1-4-19(11-10-16(22)23,17(24)25-5-2)15-12-26-18(21-15)20-14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyJKTARFLEFLYTKQ-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.27
Rot. Bonds9

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

4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid (PubChem CID 3100701) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid
PubChem CID3100701
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid
SMILESCCOC(=O)C(CC)(CCC(=O)O)c1csc(Nc2ccc(C)cc2)n1
InChIInChI=1S/C19H24N2O4S/c1-4-19(11-10-16(22)23,17(24)25-5-2)15-12-26-18(21-15)20-14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyJKTARFLEFLYTKQ-UHFFFAOYSA-N
XLogP4.27
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-{2-[(4-toluidinocarbonyl)amino]-1,3-thiazol-4-yl}acetate
CID 736634
[2-(4-Butyl-phenylamino)-thiazol-4-yl]-acetic acid
CID 3611794
2-[(4-Isopropylphenylamino)thiazol-4-yl]acetic acid
CID 7066096
Ethyl (2-{[4-(butyrylamino)benzoyl]amino}-1,3-thiazol-4-yl)acetate
CID 2202531
Ethyl (2-{[4-(pentanoylamino)benzoyl]amino}-1,3-thiazol-4-yl)acetate
CID 2206908
4-(Ethoxycarbonyl)-4-[2-(phenylamino)-1,3-thiazol-4-yl]octanoic acid
CID 3145193
2-[2-(4-Tert-butylanilino)-1,3-thiazol-4-yl]acetic acid
CID 80575484
2-[2-(4-Butan-2-ylanilino)-1,3-thiazol-4-yl]acetic acid
CID 137648031
2-[2-(4-Butylanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 137648577
2-[2-(4-Butylanilino)-5-methyl-1,3-thiazol-4-yl]acetic acid
CID 137653722
2-[2-(4-Butylanilino)-1,3-thiazol-4-yl]propanoic acid
CID 137659302
(2-m-Tolylamino-thiazol-4-yl)-acetic acid
CID 1133203

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid?
The IUPAC name of 4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid (CID 3100701) is 4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid.
What is the SMILES notation for 4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid?
The canonical SMILES for 4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid is CCOC(=O)C(CC)(CCC(=O)O)c1csc(Nc2ccc(C)cc2)n1.
What is the InChIKey of 4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid?
The InChIKey is JKTARFLEFLYTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-4-19(11-10-16(22)23,17(24)25-5-2)15-12-26-18(21-15)20-14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid?
4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid has a molecular weight of 376.48 g/mol, XLogP of 4.27, 9 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]hexanoic acid is sourced from PubChem (CID 3100701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).