3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid

C20H16ClN3O4S — CID 22939850

IUPAC3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid
SMILESCOc1ccccc1-c1nc(C)c(C(=O)O)n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C20H16ClN3O4S/c1-11-18(20(25)26)24(19(22-11)13-5-3-4-6-14(13)27-2)10-12-9-15(28-23-12)16-7-8-17(21)29-16/h3-9H,10H2,1-2H3,(H,25,26)
InChIKeyMUYPNNKFDYEKTM-UHFFFAOYSA-N
MW429.89 g/mol
LogP4.98
Rot. Bonds6

About 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid

3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid (PubChem CID 22939850) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid
PubChem CID22939850
Molecular FormulaC20H16ClN3O4S
Molecular Weight429.89 g/mol
Exact Mass429.06
IUPAC Name3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid
SMILESCOc1ccccc1-c1nc(C)c(C(=O)O)n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C20H16ClN3O4S/c1-11-18(20(25)26)24(19(22-11)13-5-3-4-6-14(13)27-2)10-12-9-15(28-23-12)16-7-8-17(21)29-16/h3-9H,10H2,1-2H3,(H,25,26)
InChIKeyMUYPNNKFDYEKTM-UHFFFAOYSA-N
XLogP4.98
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid (CID 22939850) is 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid is COc1ccccc1-c1nc(C)c(C(=O)O)n1Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid?
The InChIKey is MUYPNNKFDYEKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c1-11-18(20(25)26)24(19(22-11)13-5-3-4-6-14(13)27-2)10-12-9-15(28-23-12)16-7-8-17(21)29-16/h3-9H,10H2,1-2H3,(H,25,26).
What are the key properties of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid?
3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid has a molecular weight of 429.89 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2-methoxyphenyl)-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 22939850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).