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

C23H20ClN3O2S — CID 24789815

IUPAC4-[5-(4-ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride
SMILESCCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(C(=O)O)cc3)s2)cc1.[Cl-]
InChIInChI=1S/C23H19N3O2S.ClH/c1-2-16-8-14-19(15-9-16)24-23-25-26(20-6-4-3-5-7-20)21(29-23)17-10-12-18(13-11-17)22(27)28;/h3-15H,2H2,1H3,(H-,24,25,27,28);1H
InChIKeyXIJPGRLLTSQDLI-UHFFFAOYSA-N
MW437.95 g/mol
LogP2.10
Rot. Bonds6

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

4-[5-(4-ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride (PubChem CID 24789815) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is 4-[5-(4-ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride.

Molecular Properties

Compound Name4-[5-(4-ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride
PubChem CID24789815
Molecular FormulaC23H20ClN3O2S
Molecular Weight437.95 g/mol
Exact Mass437.10
IUPAC Name4-[5-(4-ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride
SMILESCCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(C(=O)O)cc3)s2)cc1.[Cl-]
InChIInChI=1S/C23H19N3O2S.ClH/c1-2-16-8-14-19(15-9-16)24-23-25-26(20-6-4-3-5-7-20)21(29-23)17-10-12-18(13-11-17)22(27)28;/h3-15H,2H2,1H3,(H-,24,25,27,28);1H
InChIKeyXIJPGRLLTSQDLI-UHFFFAOYSA-N
XLogP2.10
TPSA66.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[5-(4-ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-ethylphenyl)-5-(4-methylsulfanylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789718
N-(4-ethylphenyl)-5-(3-methylphenyl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine
CID 24789752
N,4,5-triphenyl-(3,4-15N2)1,3,4-thiadiazol-4-ium-2-(15N)amine chloride
CID 10451703
5-(4-methylsulfanylphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789686
4-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 23889662
4-[5-anilino-3-(4-fluorophenyl)-1,3,4-thiadiazol-3-ium-2-yl]phenol chloride
CID 135693220
N-(4-ethylphenyl)-4-phenyl-5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-4-ium-2-amine
CID 24789733
N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide
CID 24789689
4-[2-(4-ethylphenyl)hydrazinyl]benzoic acid
CID 175195414
4-[(4-ethylphenyl)carbamoylamino]benzoic acid
CID 23551476
ethane;4-ethylbenzoic acid;pyridine
CID 90933398
4-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 2384167

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride?
The IUPAC name of 4-[5-(4-ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride (CID 24789815) is 4-[5-(4-ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride.
What is the SMILES notation for 4-[5-(4-ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride?
The canonical SMILES for 4-[5-(4-ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride is CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(C(=O)O)cc3)s2)cc1.[Cl-].
What is the InChIKey of 4-[5-(4-ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride?
The InChIKey is XIJPGRLLTSQDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S.ClH/c1-2-16-8-14-19(15-9-16)24-23-25-26(20-6-4-3-5-7-20)21(29-23)17-10-12-18(13-11-17)22(27)28;/h3-15H,2H2,1H3,(H-,24,25,27,28);1H.
What are the key properties of 4-[5-(4-ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride?
4-[5-(4-ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride has a molecular weight of 437.95 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid chloride is sourced from PubChem (CID 24789815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).