2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid

C14H13N5O2S — CID 155983264

IUPAC2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid
SMILESCc1nnc(NCc2cn(-c3ccccc3C(=O)O)cn2)s1
InChIInChI=1S/C14H13N5O2S/c1-9-17-18-14(22-9)15-6-10-7-19(8-16-10)12-5-3-2-4-11(12)13(20)21/h2-5,7-8H,6H2,1H3,(H,15,18)(H,20,21)
InChIKeyZIUVYHKECALVMH-UHFFFAOYSA-N
MW315.36 g/mol
LogP2.34
Rot. Bonds5

About 2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid

2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid (PubChem CID 155983264) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is 2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid
PubChem CID155983264
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid
SMILESCc1nnc(NCc2cn(-c3ccccc3C(=O)O)cn2)s1
InChIInChI=1S/C14H13N5O2S/c1-9-17-18-14(22-9)15-6-10-7-19(8-16-10)12-5-3-2-4-11(12)13(20)21/h2-5,7-8H,6H2,1H3,(H,15,18)(H,20,21)
InChIKeyZIUVYHKECALVMH-UHFFFAOYSA-N
XLogP2.34
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid (CID 155983264) is 2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid is Cc1nnc(NCc2cn(-c3ccccc3C(=O)O)cn2)s1.
What is the InChIKey of 2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid?
The InChIKey is ZIUVYHKECALVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c1-9-17-18-14(22-9)15-6-10-7-19(8-16-10)12-5-3-2-4-11(12)13(20)21/h2-5,7-8H,6H2,1H3,(H,15,18)(H,20,21).
What are the key properties of 2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid?
2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid has a molecular weight of 315.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid is sourced from PubChem (CID 155983264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).