N-[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

C17H14N4OS — CID 3433323

IUPACN-[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nnc(N=Cc2ccccc2)s1
InChIInChI=1S/C17H14N4OS/c1-12-7-5-6-10-14(12)15(22)19-17-21-20-16(23-17)18-11-13-8-3-2-4-9-13/h2-11H,1H3,(H,19,21,22)
InChIKeyMOZUACIXJDWMLO-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.85
Rot. Bonds4

About N-[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

N-[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (PubChem CID 3433323) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is N-[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
PubChem CID3433323
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC NameN-[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nnc(N=Cc2ccccc2)s1
InChIInChI=1S/C17H14N4OS/c1-12-7-5-6-10-14(12)15(22)19-17-21-20-16(23-17)18-11-13-8-3-2-4-9-13/h2-11H,1H3,(H,19,21,22)
InChIKeyMOZUACIXJDWMLO-UHFFFAOYSA-N
XLogP3.85
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-amino-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 79516914
N-[5-(2-aminopropan-2-yl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 82176766
5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride
CID 100587660
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 769140
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 82176851
2-methyl-N-[5-[2-oxo-2-[2-[[4-(2-phenoxyethoxy)phenyl]methylidene]hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3839045
N-[5-[2-[(2-hydroxyphenyl)methylideneamino]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 135699828
N-[5-[(3,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100660058
2-methyl-N-[5-(2-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133218755
N-(5-amino-1,3,4-thiadiazol-2-yl)-2,3-dimethylbenzamide
CID 79513455
2-[4-methyl-2-[(2-methylbenzoyl)amino]-1,3-thiazol-5-yl]acetic acid
CID 82058765
2-methyl-N-[5-[[(4-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186721

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The IUPAC name of N-[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (CID 3433323) is N-[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1nnc(N=Cc2ccccc2)s1.
What is the InChIKey of N-[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The InChIKey is MOZUACIXJDWMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-12-7-5-6-10-14(12)15(22)19-17-21-20-16(23-17)18-11-13-8-3-2-4-9-13/h2-11H,1H3,(H,19,21,22).
What are the key properties of N-[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
N-[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide has a molecular weight of 322.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzylideneamino)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 3433323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).