2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C15H16N2O4S2 — CID 110823572

IUPAC2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCOC(=O)CSc1ccc(-c2nc(C)c(C(=O)O)s2)cc1N
InChIInChI=1S/C15H16N2O4S2/c1-3-21-12(18)7-22-11-5-4-9(6-10(11)16)14-17-8(2)13(23-14)15(19)20/h4-6H,3,7,16H2,1-2H3,(H,19,20)
InChIKeyYXPDBPUPFCKHIN-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.05
Rot. Bonds6

About 2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 110823572) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID110823572
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC Name2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCOC(=O)CSc1ccc(-c2nc(C)c(C(=O)O)s2)cc1N
InChIInChI=1S/C15H16N2O4S2/c1-3-21-12(18)7-22-11-5-4-9(6-10(11)16)14-17-8(2)13(23-14)15(19)20/h4-6H,3,7,16H2,1-2H3,(H,19,20)
InChIKeyYXPDBPUPFCKHIN-UHFFFAOYSA-N
XLogP3.05
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 82545832
4-methyl-2-(3-methyl-4-propan-2-ylsulfanylphenyl)-1,3-thiazole-5-carboxylic acid
CID 139312258
2-(3-amino-4-phenoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 151518393
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
ethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]acetate
CID 43618254
2-(3-aminophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58326660
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410
4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 79018828
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
2-[3-amino-1-(2-aminopropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 70217023
2-(4-amino-5,6-difluoronaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 89076614

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 110823572) is 2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCOC(=O)CSc1ccc(-c2nc(C)c(C(=O)O)s2)cc1N.
What is the InChIKey of 2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YXPDBPUPFCKHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c1-3-21-12(18)7-22-11-5-4-9(6-10(11)16)14-17-8(2)13(23-14)15(19)20/h4-6H,3,7,16H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 352.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 110823572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).