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

C21H16ClN3O2S — CID 24789708

IUPAC4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid chloride
SMILESO=C(O)c1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C21H15N3O2S.ClH/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);1H
InChIKeyFPIFXAWGAOQVGF-UHFFFAOYSA-N
MW409.90 g/mol
LogP1.53
Rot. Bonds5

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

4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid chloride (PubChem CID 24789708) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is 4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid chloride.

Molecular Properties

Compound Name4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid chloride
PubChem CID24789708
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid chloride
SMILESO=C(O)c1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C21H15N3O2S.ClH/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);1H
InChIKeyFPIFXAWGAOQVGF-UHFFFAOYSA-N
XLogP1.53
TPSA66.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 51.53
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 chloride?
The IUPAC name of 4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid chloride (CID 24789708) is 4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid chloride.
What is the SMILES notation for 4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid chloride?
The canonical SMILES for 4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid chloride is O=C(O)c1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1.[Cl-].
What is the InChIKey of 4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid chloride?
The InChIKey is FPIFXAWGAOQVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S.ClH/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);1H.
What are the key properties of 4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid chloride?
4-(5-anilino-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl)benzoic acid chloride has a molecular weight of 409.90 g/mol, XLogP of 1.53, 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 chloride is sourced from PubChem (CID 24789708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).