4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid

C12H11N3O4S — CID 65214077

IUPAC4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(CCO)C(=O)c2csnn2)cc1
InChIInChI=1S/C12H11N3O4S/c16-6-5-15(11(17)10-7-20-14-13-10)9-3-1-8(2-4-9)12(18)19/h1-4,7,16H,5-6H2,(H,18,19)
InChIKeyPJERWVMBSKXIBY-UHFFFAOYSA-N
MW293.30 g/mol
LogP0.88
Rot. Bonds5

About 4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid

4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid (PubChem CID 65214077) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid
PubChem CID65214077
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(N(CCO)C(=O)c2csnn2)cc1
InChIInChI=1S/C12H11N3O4S/c16-6-5-15(11(17)10-7-20-14-13-10)9-3-1-8(2-4-9)12(18)19/h1-4,7,16H,5-6H2,(H,18,19)
InChIKeyPJERWVMBSKXIBY-UHFFFAOYSA-N
XLogP0.88
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid (CID 65214077) is 4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid is O=C(O)c1ccc(N(CCO)C(=O)c2csnn2)cc1.
What is the InChIKey of 4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid?
The InChIKey is PJERWVMBSKXIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c16-6-5-15(11(17)10-7-20-14-13-10)9-3-1-8(2-4-9)12(18)19/h1-4,7,16H,5-6H2,(H,18,19).
What are the key properties of 4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid?
4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid has a molecular weight of 293.30 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 65214077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).