3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-1,3,4-thiadiazol-2-yl]benzoic acid

C23H24N2O5S — CID 118447086

IUPAC3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-1,3,4-thiadiazol-2-yl]benzoic acid
SMILESCc1c(OCc2nnc(-c3cccc(C(=O)O)c3)s2)ccc(C(=O)CC(C)(C)C)c1O
InChIInChI=1S/C23H24N2O5S/c1-13-18(9-8-16(20(13)27)17(26)11-23(2,3)4)30-12-19-24-25-21(31-19)14-6-5-7-15(10-14)22(28)29/h5-10,27H,11-12H2,1-4H3,(H,28,29)
InChIKeyOQLFJTLQWGJSIC-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.12
Rot. Bonds7

About 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-1,3,4-thiadiazol-2-yl]benzoic acid

3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-1,3,4-thiadiazol-2-yl]benzoic acid (PubChem CID 118447086) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-1,3,4-thiadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-1,3,4-thiadiazol-2-yl]benzoic acid
PubChem CID118447086
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-1,3,4-thiadiazol-2-yl]benzoic acid
SMILESCc1c(OCc2nnc(-c3cccc(C(=O)O)c3)s2)ccc(C(=O)CC(C)(C)C)c1O
InChIInChI=1S/C23H24N2O5S/c1-13-18(9-8-16(20(13)27)17(26)11-23(2,3)4)30-12-19-24-25-21(31-19)14-6-5-7-15(10-14)22(28)29/h5-10,27H,11-12H2,1-4H3,(H,28,29)
InChIKeyOQLFJTLQWGJSIC-UHFFFAOYSA-N
XLogP5.12
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-1,3,4-thiadiazol-2-yl]benzoic acid?
The IUPAC name of 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-1,3,4-thiadiazol-2-yl]benzoic acid (CID 118447086) is 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-1,3,4-thiadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-1,3,4-thiadiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-1,3,4-thiadiazol-2-yl]benzoic acid is Cc1c(OCc2nnc(-c3cccc(C(=O)O)c3)s2)ccc(C(=O)CC(C)(C)C)c1O.
What is the InChIKey of 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-1,3,4-thiadiazol-2-yl]benzoic acid?
The InChIKey is OQLFJTLQWGJSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-13-18(9-8-16(20(13)27)17(26)11-23(2,3)4)30-12-19-24-25-21(31-19)14-6-5-7-15(10-14)22(28)29/h5-10,27H,11-12H2,1-4H3,(H,28,29).
What are the key properties of 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-1,3,4-thiadiazol-2-yl]benzoic acid?
3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-1,3,4-thiadiazol-2-yl]benzoic acid has a molecular weight of 440.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-1,3,4-thiadiazol-2-yl]benzoic acid is sourced from PubChem (CID 118447086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).