(2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one

C15H12N4OS2 — CID 155815329

IUPAC(2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
SMILESCc1nnc(/N=C2\NC(=O)/C(=C/C=C/c3ccccc3)S2)s1
InChIInChI=1S/C15H12N4OS2/c1-10-18-19-15(21-10)17-14-16-13(20)12(22-14)9-5-8-11-6-3-2-4-7-11/h2-9H,1H3,(H,16,17,19,20)/b8-5+,12-9-
InChIKeyQXOFUBBGDWTZJX-VQDMZCOGSA-N
MW328.42 g/mol
LogP3.29
Rot. Bonds3

About (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one

(2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one (PubChem CID 155815329) has the molecular formula C15H12N4OS2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
PubChem CID155815329
Molecular FormulaC15H12N4OS2
Molecular Weight328.42 g/mol
Exact Mass328.05
IUPAC Name(2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
SMILESCc1nnc(/N=C2\NC(=O)/C(=C/C=C/c3ccccc3)S2)s1
InChIInChI=1S/C15H12N4OS2/c1-10-18-19-15(21-10)17-14-16-13(20)12(22-14)9-5-8-11-6-3-2-4-7-11/h2-9H,1H3,(H,16,17,19,20)/b8-5+,12-9-
InChIKeyQXOFUBBGDWTZJX-VQDMZCOGSA-N
XLogP3.29
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one (CID 155815329) is (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one is Cc1nnc(/N=C2\NC(=O)/C(=C/C=C/c3ccccc3)S2)s1.
What is the InChIKey of (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one?
The InChIKey is QXOFUBBGDWTZJX-VQDMZCOGSA-N. The full InChI is InChI=1S/C15H12N4OS2/c1-10-18-19-15(21-10)17-14-16-13(20)12(22-14)9-5-8-11-6-3-2-4-7-11/h2-9H,1H3,(H,16,17,19,20)/b8-5+,12-9-.
What are the key properties of (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one?
(2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one has a molecular weight of 328.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 155815329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).