2-[3-[(4-methylthiadiazol-5-yl)methyl]-5-phenylimidazol-4-yl]benzoic acid

C20H16N4O2S — CID 50982647

IUPAC2-[3-[(4-methylthiadiazol-5-yl)methyl]-5-phenylimidazol-4-yl]benzoic acid
SMILESCc1nnsc1Cn1cnc(-c2ccccc2)c1-c1ccccc1C(=O)O
InChIInChI=1S/C20H16N4O2S/c1-13-17(27-23-22-13)11-24-12-21-18(14-7-3-2-4-8-14)19(24)15-9-5-6-10-16(15)20(25)26/h2-10,12H,11H2,1H3,(H,25,26)
InChIKeyFYMSTLLQYLSRBT-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.12
Rot. Bonds5

About 2-[3-[(4-methylthiadiazol-5-yl)methyl]-5-phenylimidazol-4-yl]benzoic acid

2-[3-[(4-methylthiadiazol-5-yl)methyl]-5-phenylimidazol-4-yl]benzoic acid (PubChem CID 50982647) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[3-[(4-methylthiadiazol-5-yl)methyl]-5-phenylimidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(4-methylthiadiazol-5-yl)methyl]-5-phenylimidazol-4-yl]benzoic acid
PubChem CID50982647
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name2-[3-[(4-methylthiadiazol-5-yl)methyl]-5-phenylimidazol-4-yl]benzoic acid
SMILESCc1nnsc1Cn1cnc(-c2ccccc2)c1-c1ccccc1C(=O)O
InChIInChI=1S/C20H16N4O2S/c1-13-17(27-23-22-13)11-24-12-21-18(14-7-3-2-4-8-14)19(24)15-9-5-6-10-16(15)20(25)26/h2-10,12H,11H2,1H3,(H,25,26)
InChIKeyFYMSTLLQYLSRBT-UHFFFAOYSA-N
XLogP4.12
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[4-(aminomethyl)phenyl]methyl]-5-phenylimidazol-4-yl]benzoic acid
CID 50960351
2-[3-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-5-phenylimidazol-4-yl]benzoic acid
CID 95127049
3-[5-(3-methyl-1,2-oxazol-5-yl)-4-phenylimidazol-1-yl]propanoic acid
CID 70783823
1-[[2-[(4,5-diphenylimidazol-1-yl)methyl]phenyl]methyl]-4,5-diphenylimidazole
CID 15794352
4,5-diphenyl-1-propylimidazole
CID 14950648
4-[2-[5-(1,3-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-1,3-thiazol-2-amine
CID 50955094
5-[[5-(1-ethyl-3-methylpyrazol-4-yl)-4-phenylimidazol-1-yl]methyl]-2-(methoxymethyl)-4-methyl-1,3-thiazole
CID 50964725
2-[5-[2-(2-hydroxyethoxy)phenyl]-4-phenylimidazol-1-yl]acetic acid
CID 70737056
2-[4-(3-butyl-5-phenylimidazol-4-yl)phenoxy]acetamide
CID 50984888
4-[3-[4-(methylamino)butyl]-5-phenylimidazol-4-yl]phenol
CID 50978507
4-phenyl-5-[2-(4-phenylthiadiazol-5-yl)ethyl]thiadiazole
CID 639838
2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
CID 62696650

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylthiadiazol-5-yl)methyl]-5-phenylimidazol-4-yl]benzoic acid?
The IUPAC name of 2-[3-[(4-methylthiadiazol-5-yl)methyl]-5-phenylimidazol-4-yl]benzoic acid (CID 50982647) is 2-[3-[(4-methylthiadiazol-5-yl)methyl]-5-phenylimidazol-4-yl]benzoic acid.
What is the SMILES notation for 2-[3-[(4-methylthiadiazol-5-yl)methyl]-5-phenylimidazol-4-yl]benzoic acid?
The canonical SMILES for 2-[3-[(4-methylthiadiazol-5-yl)methyl]-5-phenylimidazol-4-yl]benzoic acid is Cc1nnsc1Cn1cnc(-c2ccccc2)c1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[(4-methylthiadiazol-5-yl)methyl]-5-phenylimidazol-4-yl]benzoic acid?
The InChIKey is FYMSTLLQYLSRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-13-17(27-23-22-13)11-24-12-21-18(14-7-3-2-4-8-14)19(24)15-9-5-6-10-16(15)20(25)26/h2-10,12H,11H2,1H3,(H,25,26).
What are the key properties of 2-[3-[(4-methylthiadiazol-5-yl)methyl]-5-phenylimidazol-4-yl]benzoic acid?
2-[3-[(4-methylthiadiazol-5-yl)methyl]-5-phenylimidazol-4-yl]benzoic acid has a molecular weight of 376.44 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylthiadiazol-5-yl)methyl]-5-phenylimidazol-4-yl]benzoic acid is sourced from PubChem (CID 50982647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).