2-[3-[bis(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]-1,3-thiazole-4-carboxylic acid

C19H22N2O6S — CID 66880463

IUPAC2-[3-[bis(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)CN(CC(=O)OCC)c1cc(-c2nc(C(=O)O)cs2)ccc1C
InChIInChI=1S/C19H22N2O6S/c1-4-26-16(22)9-21(10-17(23)27-5-2)15-8-13(7-6-12(15)3)18-20-14(11-28-18)19(24)25/h6-8,11H,4-5,9-10H2,1-3H3,(H,24,25)
InChIKeyUGNKORDOFAUWTC-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.75
Rot. Bonds9

About 2-[3-[bis(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]-1,3-thiazole-4-carboxylic acid

2-[3-[bis(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66880463) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[3-[bis(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[bis(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66880463
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name2-[3-[bis(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)CN(CC(=O)OCC)c1cc(-c2nc(C(=O)O)cs2)ccc1C
InChIInChI=1S/C19H22N2O6S/c1-4-26-16(22)9-21(10-17(23)27-5-2)15-8-13(7-6-12(15)3)18-20-14(11-28-18)19(24)25/h6-8,11H,4-5,9-10H2,1-3H3,(H,24,25)
InChIKeyUGNKORDOFAUWTC-UHFFFAOYSA-N
XLogP2.75
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(4-carbamoyl-1,3-thiazol-2-yl)-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 58135286
ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate
CID 66938475
ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-5-(5-methyl-1,3-oxazol-2-yl)anilino]acetate
CID 66880488
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
ethyl 2-[ethyl-(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)amino]acetate
CID 61021131
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)anilino]acetate
CID 66881518
ethyl 2-(2-fluoro-N-(2-phenyl-1,3-thiazole-4-carbonyl)anilino)acetate
CID 99609548
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20984187
2-[4-[2-(diethylamino)ethoxy]-3-ethoxyphenyl]-1,3-thiazole-4-carboxylic acid
CID 22680767
2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 20987125

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[bis(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]-1,3-thiazole-4-carboxylic acid (CID 66880463) is 2-[3-[bis(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[bis(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[bis(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]-1,3-thiazole-4-carboxylic acid is CCOC(=O)CN(CC(=O)OCC)c1cc(-c2nc(C(=O)O)cs2)ccc1C.
What is the InChIKey of 2-[3-[bis(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UGNKORDOFAUWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-4-26-16(22)9-21(10-17(23)27-5-2)15-8-13(7-6-12(15)3)18-20-14(11-28-18)19(24)25/h6-8,11H,4-5,9-10H2,1-3H3,(H,24,25).
What are the key properties of 2-[3-[bis(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]-1,3-thiazole-4-carboxylic acid?
2-[3-[bis(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 406.46 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66880463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).