N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide chloride

C17H17ClN4OS — CID 24789688

IUPACN-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide chloride
SMILESCC(=O)Nc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)cc1.[Cl-]
InChIInChI=1S/C17H16N4OS.ClH/c1-12(22)18-15-10-8-13(9-11-15)16-21(2)20-17(23-16)19-14-6-4-3-5-7-14;/h3-11H,1-2H3,(H,19,20);1H
InChIKeyQKFGTRJDJVUSHY-UHFFFAOYSA-N
MW360.87 g/mol
LogP0.34
Rot. Bonds4

About N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide chloride

N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide chloride (PubChem CID 24789688) has the molecular formula C17H17ClN4OS and a molecular weight of 360.87 g/mol. Its IUPAC name is N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide chloride.

Molecular Properties

Compound NameN-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide chloride
PubChem CID24789688
Molecular FormulaC17H17ClN4OS
Molecular Weight360.87 g/mol
Exact Mass360.08
IUPAC NameN-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide chloride
SMILESCC(=O)Nc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)cc1.[Cl-]
InChIInChI=1S/C17H16N4OS.ClH/c1-12(22)18-15-10-8-13(9-11-15)16-21(2)20-17(23-16)19-14-6-4-3-5-7-14;/h3-11H,1-2H3,(H,19,20);1H
InChIKeyQKFGTRJDJVUSHY-UHFFFAOYSA-N
XLogP0.34
TPSA57.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 50.34
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 N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide chloride?
The IUPAC name of N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide chloride (CID 24789688) is N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide chloride.
What is the SMILES notation for N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide chloride?
The canonical SMILES for N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide chloride is CC(=O)Nc1ccc(-c2sc(Nc3ccccc3)n[n+]2C)cc1.[Cl-].
What is the InChIKey of N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide chloride?
The InChIKey is QKFGTRJDJVUSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS.ClH/c1-12(22)18-15-10-8-13(9-11-15)16-21(2)20-17(23-16)19-14-6-4-3-5-7-14;/h3-11H,1-2H3,(H,19,20);1H.
What are the key properties of N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide chloride?
N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide chloride has a molecular weight of 360.87 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-anilino-3-methyl-1,3,4-thiadiazol-3-ium-2-yl)phenyl]acetamide chloride is sourced from PubChem (CID 24789688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).