4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride

C20H15ClFN3OS — CID 135693220

IUPAC4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride
SMILESOc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1.[Cl-]
InChIInChI=1S/C20H14FN3OS.ClH/c21-15-8-10-17(11-9-15)24-19(14-6-12-18(25)13-7-14)26-20(23-24)22-16-4-2-1-3-5-16;/h1-13H,(H,22,23);1H
InChIKeyWPNWORXINYUAGQ-UHFFFAOYSA-N
MW399.88 g/mol
LogP1.68
Rot. Bonds4

About 4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride

4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride (PubChem CID 135693220) has the molecular formula C20H15ClFN3OS and a molecular weight of 399.88 g/mol. Its IUPAC name is 4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride.

Molecular Properties

Compound Name4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride
PubChem CID135693220
Molecular FormulaC20H15ClFN3OS
Molecular Weight399.88 g/mol
Exact Mass399.06
IUPAC Name4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride
SMILESOc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1.[Cl-]
InChIInChI=1S/C20H14FN3OS.ClH/c21-15-8-10-17(11-9-15)24-19(14-6-12-18(25)13-7-14)26-20(23-24)22-16-4-2-1-3-5-16;/h1-13H,(H,22,23);1H
InChIKeyWPNWORXINYUAGQ-UHFFFAOYSA-N
XLogP1.68
TPSA49.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 51.68
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-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride?
The IUPAC name of 4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride (CID 135693220) is 4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride.
What is the SMILES notation for 4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride?
The canonical SMILES for 4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride is Oc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1.[Cl-].
What is the InChIKey of 4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride?
The InChIKey is WPNWORXINYUAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3OS.ClH/c21-15-8-10-17(11-9-15)24-19(14-6-12-18(25)13-7-14)26-20(23-24)22-16-4-2-1-3-5-16;/h1-13H,(H,22,23);1H.
What are the key properties of 4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride?
4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride has a molecular weight of 399.88 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride is sourced from PubChem (CID 135693220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).