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

C10H9N3O2S2 — CID 585482

IUPAC4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESNc1nnc(SCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C10H9N3O2S2/c11-9-12-13-10(17-9)16-5-6-1-3-7(4-2-6)8(14)15/h1-4H,5H2,(H2,11,12)(H,14,15)
InChIKeyQJKNFSPAYVEYDX-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.11
Rot. Bonds4

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

4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 585482) has the molecular formula C10H9N3O2S2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid
PubChem CID585482
Molecular FormulaC10H9N3O2S2
Molecular Weight267.33 g/mol
Exact Mass267.01
IUPAC Name4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESNc1nnc(SCc2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C10H9N3O2S2/c11-9-12-13-10(17-9)16-5-6-1-3-7(4-2-6)8(14)15/h1-4H,5H2,(H2,11,12)(H,14,15)
InChIKeyQJKNFSPAYVEYDX-UHFFFAOYSA-N
XLogP2.11
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid (CID 585482) is 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid is Nc1nnc(SCc2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is QJKNFSPAYVEYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S2/c11-9-12-13-10(17-9)16-5-6-1-3-7(4-2-6)8(14)15/h1-4H,5H2,(H2,11,12)(H,14,15).
What are the key properties of 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid?
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 267.33 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 585482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).