5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one

C14H12N4OS — CID 3059590

IUPAC5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one
SMILESCC1=NC(=Cc2ccccc2)C(=O)N1c1nnc(C)s1
InChIInChI=1S/C14H12N4OS/c1-9-15-12(8-11-6-4-3-5-7-11)13(19)18(9)14-17-16-10(2)20-14/h3-8H,1-2H3
InChIKeyKAQPSBXFBUCYNO-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.65
Rot. Bonds2

About 5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one

5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one (PubChem CID 3059590) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one.

Molecular Properties

Compound Name5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one
PubChem CID3059590
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one
SMILESCC1=NC(=Cc2ccccc2)C(=O)N1c1nnc(C)s1
InChIInChI=1S/C14H12N4OS/c1-9-15-12(8-11-6-4-3-5-7-11)13(19)18(9)14-17-16-10(2)20-14/h3-8H,1-2H3
InChIKeyKAQPSBXFBUCYNO-UHFFFAOYSA-N
XLogP2.65
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one
CID 6447509
(5E)-5-[(4-chlorophenyl)methylidene]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenylimidazol-4-one
CID 11188186
5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one
CID 4060854
2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetic acid
CID 12536181
2-amino-N-[2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]phenyl]acetamide
CID 10404643
5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-3-(1,3-thiazol-2-yl)imidazol-4-one
CID 4893412
2-amino-N-[2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]phenyl]propanamide
CID 10315724
4-[(4E)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]butanoic acid
CID 6447270
ethyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
CID 14176152
(5Z)-5-benzylidene-3-(2-methylphenyl)-2-(4-methylphenyl)imidazol-4-one
CID 6148052
2-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one
CID 4859994
(5E)-5-benzylidene-2-phenyl-3-(1,3-thiazol-2-yl)imidazol-4-one
CID 682030

Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one?
The IUPAC name of 5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one (CID 3059590) is 5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one.
What is the SMILES notation for 5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one?
The canonical SMILES for 5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one is CC1=NC(=Cc2ccccc2)C(=O)N1c1nnc(C)s1.
What is the InChIKey of 5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one?
The InChIKey is KAQPSBXFBUCYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-9-15-12(8-11-6-4-3-5-7-11)13(19)18(9)14-17-16-10(2)20-14/h3-8H,1-2H3.
What are the key properties of 5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one?
5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one has a molecular weight of 284.34 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one is sourced from PubChem (CID 3059590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).