4-(5-benzamido-1,3,4-thiadiazol-2-yl)benzoic acid

C16H11N3O3S — CID 57342376

IUPAC4-(5-benzamido-1,3,4-thiadiazol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nnc(NC(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C16H11N3O3S/c20-13(10-4-2-1-3-5-10)17-16-19-18-14(23-16)11-6-8-12(9-7-11)15(21)22/h1-9H,(H,21,22)(H,17,19,20)
InChIKeyYNPKUFQHGDKNKG-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.16
Rot. Bonds4

About 4-(5-benzamido-1,3,4-thiadiazol-2-yl)benzoic acid

4-(5-benzamido-1,3,4-thiadiazol-2-yl)benzoic acid (PubChem CID 57342376) has the molecular formula C16H11N3O3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 4-(5-benzamido-1,3,4-thiadiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-benzamido-1,3,4-thiadiazol-2-yl)benzoic acid
PubChem CID57342376
Molecular FormulaC16H11N3O3S
Molecular Weight325.35 g/mol
Exact Mass325.05
IUPAC Name4-(5-benzamido-1,3,4-thiadiazol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nnc(NC(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C16H11N3O3S/c20-13(10-4-2-1-3-5-10)17-16-19-18-14(23-16)11-6-8-12(9-7-11)15(21)22/h1-9H,(H,21,22)(H,17,19,20)
InChIKeyYNPKUFQHGDKNKG-UHFFFAOYSA-N
XLogP3.16
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-benzamido-1,3,4-thiadiazol-2-yl)benzoic acid?
The IUPAC name of 4-(5-benzamido-1,3,4-thiadiazol-2-yl)benzoic acid (CID 57342376) is 4-(5-benzamido-1,3,4-thiadiazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-benzamido-1,3,4-thiadiazol-2-yl)benzoic acid?
The canonical SMILES for 4-(5-benzamido-1,3,4-thiadiazol-2-yl)benzoic acid is O=C(O)c1ccc(-c2nnc(NC(=O)c3ccccc3)s2)cc1.
What is the InChIKey of 4-(5-benzamido-1,3,4-thiadiazol-2-yl)benzoic acid?
The InChIKey is YNPKUFQHGDKNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3S/c20-13(10-4-2-1-3-5-10)17-16-19-18-14(23-16)11-6-8-12(9-7-11)15(21)22/h1-9H,(H,21,22)(H,17,19,20).
What are the key properties of 4-(5-benzamido-1,3,4-thiadiazol-2-yl)benzoic acid?
4-(5-benzamido-1,3,4-thiadiazol-2-yl)benzoic acid has a molecular weight of 325.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzamido-1,3,4-thiadiazol-2-yl)benzoic acid is sourced from PubChem (CID 57342376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).