4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

C25H19ClFN3OS — CID 24789827

IUPAC4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc2ccccc2c1-c1sc(Nc2ccccc2)n[n+]1-c1ccc(F)cc1.[Cl-]
InChIInChI=1S/C25H19FN3OS.ClH/c1-30-22-16-11-17-7-5-6-10-21(17)23(22)24-29(20-14-12-18(26)13-15-20)28-25(31-24)27-19-8-3-2-4-9-19;/h2-16H,1H3,(H,27,28);1H/q+1;/p-1
InChIKeyMENYWZTYBJNYLY-UHFFFAOYSA-M
MW463.97 g/mol
LogP3.14
Rot. Bonds5

About 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789827) has the molecular formula C25H19ClFN3OS and a molecular weight of 463.97 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789827
Molecular FormulaC25H19ClFN3OS
Molecular Weight463.97 g/mol
Exact Mass463.09
IUPAC Name4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc2ccccc2c1-c1sc(Nc2ccccc2)n[n+]1-c1ccc(F)cc1.[Cl-]
InChIInChI=1S/C25H19FN3OS.ClH/c1-30-22-16-11-17-7-5-6-10-21(17)23(22)24-29(20-14-12-18(26)13-15-20)28-25(31-24)27-19-8-3-2-4-9-19;/h2-16H,1H3,(H,27,28);1H/q+1;/p-1
InChIKeyMENYWZTYBJNYLY-UHFFFAOYSA-M
XLogP3.14
TPSA38.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-(3-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 10477295
2-{5-[(4-methoxyphenyl)amino]-1,3,4-thiadiazol-2-yl}-3H-benzo[f]chromen-3-one
CID 4320918
5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789692
5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789700
4-(4-fluorophenyl)-N-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789831
4-(4-fluorophenyl)-N-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24792218
5-[(E)-2-(4-methoxyphenyl)ethenyl]-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 10477293
2-(5-anilino-1,3,4-thiadiazol-2-yl)-3H-benzo[f]chromen-3-one
CID 399116
5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-naphthalen-1-yl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789714
N-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789726
N-(2-methoxy-5-methylphenyl)-5-(2-methoxynaphthalen-1-yl)-4-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789730
4-(4-fluorophenyl)-5-(4-methoxy-2,3-dimethylphenyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 24789823

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789827) is 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1ccc2ccccc2c1-c1sc(Nc2ccccc2)n[n+]1-c1ccc(F)cc1.[Cl-].
What is the InChIKey of 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is MENYWZTYBJNYLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H19FN3OS.ClH/c1-30-22-16-11-17-7-5-6-10-21(17)23(22)24-29(20-14-12-18(26)13-15-20)28-25(31-24)27-19-8-3-2-4-9-19;/h2-16H,1H3,(H,27,28);1H/q+1;/p-1.
What are the key properties of 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?
4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 463.97 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-yl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).