5-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C21H22N2O4S — CID 119221877

IUPAC5-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCc1ccc(-c2nc(CC(=O)N(C)Cc3cc(C(=O)O)c(C)o3)cs2)cc1
InChIInChI=1S/C21H22N2O4S/c1-4-14-5-7-15(8-6-14)20-22-16(12-28-20)9-19(24)23(3)11-17-10-18(21(25)26)13(2)27-17/h5-8,10,12H,4,9,11H2,1-3H3,(H,25,26)
InChIKeyQGYMPBDBWNAQBA-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.17
Rot. Bonds7

About 5-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119221877) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 5-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119221877
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name5-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCc1ccc(-c2nc(CC(=O)N(C)Cc3cc(C(=O)O)c(C)o3)cs2)cc1
InChIInChI=1S/C21H22N2O4S/c1-4-14-5-7-15(8-6-14)20-22-16(12-28-20)9-19(24)23(3)11-17-10-18(21(25)26)13(2)27-17/h5-8,10,12H,4,9,11H2,1-3H3,(H,25,26)
InChIKeyQGYMPBDBWNAQBA-UHFFFAOYSA-N
XLogP4.17
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]propanoic acid
CID 119232469
5-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222033
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828
5-[[[2-(3-fluorophenyl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222738
N-methyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 37491918
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 38041240
5-[[[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 154763098
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetamide
CID 31011595
5-[[3-(4-chlorothiophen-2-yl)propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222267
N-methyl-N-[(4-phenylphenyl)methyl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 134054093
5-[[(2-cyclopropyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 99585209
1-[2-[methyl-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]piperidine-4-carboxylic acid
CID 75429408

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119221877) is 5-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is CCc1ccc(-c2nc(CC(=O)N(C)Cc3cc(C(=O)O)c(C)o3)cs2)cc1.
What is the InChIKey of 5-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is QGYMPBDBWNAQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-14-5-7-15(8-6-14)20-22-16(12-28-20)9-19(24)23(3)11-17-10-18(21(25)26)13(2)27-17/h5-8,10,12H,4,9,11H2,1-3H3,(H,25,26).
What are the key properties of 5-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 398.48 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119221877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).