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

C11H10N2O2S2 — CID 62701448

IUPAC4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid
SMILESCc1ccc(C(=O)O)c(Sc2nnc(C)s2)c1
InChIInChI=1S/C11H10N2O2S2/c1-6-3-4-8(10(14)15)9(5-6)17-11-13-12-7(2)16-11/h3-5H,1-2H3,(H,14,15)
InChIKeyCZKKVHKURRLKDZ-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.00
Rot. Bonds3

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

4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid (PubChem CID 62701448) has the molecular formula C11H10N2O2S2 and a molecular weight of 266.35 g/mol. Its IUPAC name is 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid
PubChem CID62701448
Molecular FormulaC11H10N2O2S2
Molecular Weight266.35 g/mol
Exact Mass266.02
IUPAC Name4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid
SMILESCc1ccc(C(=O)O)c(Sc2nnc(C)s2)c1
InChIInChI=1S/C11H10N2O2S2/c1-6-3-4-8(10(14)15)9(5-6)17-11-13-12-7(2)16-11/h3-5H,1-2H3,(H,14,15)
InChIKeyCZKKVHKURRLKDZ-UHFFFAOYSA-N
XLogP3.00
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid (CID 62701448) is 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid is Cc1ccc(C(=O)O)c(Sc2nnc(C)s2)c1.
What is the InChIKey of 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid?
The InChIKey is CZKKVHKURRLKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S2/c1-6-3-4-8(10(14)15)9(5-6)17-11-13-12-7(2)16-11/h3-5H,1-2H3,(H,14,15).
What are the key properties of 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid?
4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid has a molecular weight of 266.35 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 62701448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).