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

C14H12N4OS — CID 6447509

IUPAC(5Z)-5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one
SMILESCC1=N/C(=C\c2ccccc2)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/b12-8-
InChIKeyKAQPSBXFBUCYNO-WQLSENKSSA-N
MW284.34 g/mol
LogP2.65
Rot. Bonds2

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

(5Z)-5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one (PubChem CID 6447509) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is (5Z)-5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one
PubChem CID6447509
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name(5Z)-5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one
SMILESCC1=N/C(=C\c2ccccc2)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/b12-8-
InChIKeyKAQPSBXFBUCYNO-WQLSENKSSA-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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one?
The IUPAC name of (5Z)-5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one (CID 6447509) is (5Z)-5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one?
The canonical SMILES for (5Z)-5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one is CC1=N/C(=C\c2ccccc2)C(=O)N1c1nnc(C)s1.
What is the InChIKey of (5Z)-5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one?
The InChIKey is KAQPSBXFBUCYNO-WQLSENKSSA-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/b12-8-.
What are the key properties of (5Z)-5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one?
(5Z)-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 (5Z)-5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one is sourced from PubChem (CID 6447509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).