4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid

C21H16N3O2S+ — CID 24789709

IUPAC4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1
InChIInChI=1S/C21H15N3O2S/c25-20(26)16-13-11-15(12-14-16)19-24(18-9-5-2-6-10-18)23-21(27-19)22-17-7-3-1-4-8-17/h1-14H,(H-,22,23,25,26)/p+1
InChIKeyCXNATWLNXIXRSJ-UHFFFAOYSA-O
MW374.45 g/mol
LogP4.53
Rot. Bonds5

About 4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid

4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid (PubChem CID 24789709) has the molecular formula C21H16N3O2S+ and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid
PubChem CID24789709
Molecular FormulaC21H16N3O2S+
Molecular Weight374.45 g/mol
Exact Mass374.10
IUPAC Name4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1
InChIInChI=1S/C21H15N3O2S/c25-20(26)16-13-11-15(12-14-16)19-24(18-9-5-2-6-10-18)23-21(27-19)22-17-7-3-1-4-8-17/h1-14H,(H-,22,23,25,26)/p+1
InChIKeyCXNATWLNXIXRSJ-UHFFFAOYSA-O
XLogP4.53
TPSA66.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid?
The IUPAC name of 4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid (CID 24789709) is 4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid?
The canonical SMILES for 4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid is O=C(O)c1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1.
What is the InChIKey of 4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid?
The InChIKey is CXNATWLNXIXRSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H15N3O2S/c25-20(26)16-13-11-15(12-14-16)19-24(18-9-5-2-6-10-18)23-21(27-19)22-17-7-3-1-4-8-17/h1-14H,(H-,22,23,25,26)/p+1.
What are the key properties of 4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid?
4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid has a molecular weight of 374.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid is sourced from PubChem (CID 24789709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).