5-ethoxy-4-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]-5-oxopentanoic acid

C18H22N2O6S2 — CID 167245454

IUPAC5-ethoxy-4-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]-5-oxopentanoic acid
SMILESCCOC(=O)C(C)(CCC(=O)O)c1csc(Nc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C18H22N2O6S2/c1-4-26-16(23)18(2,10-9-15(21)22)14-11-27-17(20-14)19-12-5-7-13(8-6-12)28(3,24)25/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeySYFSJOLHSJTUCN-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.98
Rot. Bonds9

About 5-ethoxy-4-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]-5-oxopentanoic acid

5-ethoxy-4-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]-5-oxopentanoic acid (PubChem CID 167245454) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 5-ethoxy-4-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-ethoxy-4-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]-5-oxopentanoic acid
PubChem CID167245454
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC Name5-ethoxy-4-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]-5-oxopentanoic acid
SMILESCCOC(=O)C(C)(CCC(=O)O)c1csc(Nc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C18H22N2O6S2/c1-4-26-16(23)18(2,10-9-15(21)22)14-11-27-17(20-14)19-12-5-7-13(8-6-12)28(3,24)25/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeySYFSJOLHSJTUCN-UHFFFAOYSA-N
XLogP2.98
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate
CID 115423211
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 90824816
2-(4-ethoxycarbonylanilino)-1,3-thiazole-4-carboxylic acid
CID 82030598
5-O-benzyl 1-O-ethyl 2-(2-bromoacetyl)-2-ethylpentanedioate;5-O-benzyl 1-O-ethyl 2-ethyl-2-[2-(4-methylanilino)-1,3-thiazol-4-yl]pentanedioate;4-ethoxycarbonyl-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]hexanoic acid;(4-methylphenyl)thiourea;tribromoborane
CID 167554029
ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate
CID 67324129
N-(2-methylpropyl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide
CID 30942320
4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid
CID 80569518
N-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine
CID 17398323
2-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]benzenesulfonamide
CID 175544584
ethyl 3-[4-(2-anilino-1,3-thiazol-4-yl)phenoxy]-2,2-dimethylpropanoate
CID 59117283
ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate
CID 60796388

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]-5-oxopentanoic acid?
The IUPAC name of 5-ethoxy-4-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]-5-oxopentanoic acid (CID 167245454) is 5-ethoxy-4-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-ethoxy-4-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-ethoxy-4-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]-5-oxopentanoic acid is CCOC(=O)C(C)(CCC(=O)O)c1csc(Nc2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 5-ethoxy-4-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]-5-oxopentanoic acid?
The InChIKey is SYFSJOLHSJTUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S2/c1-4-26-16(23)18(2,10-9-15(21)22)14-11-27-17(20-14)19-12-5-7-13(8-6-12)28(3,24)25/h5-8,11H,4,9-10H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 5-ethoxy-4-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]-5-oxopentanoic acid?
5-ethoxy-4-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]-5-oxopentanoic acid has a molecular weight of 426.52 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-methyl-4-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]-5-oxopentanoic acid is sourced from PubChem (CID 167245454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).