(5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

C20H16N4OS2 — CID 7559806

About (5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

(5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 7559806) has the molecular formula C20H16N4OS2 and a molecular weight of 392.51 g/mol. Its IUPAC name is (5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 7559806
• Molecular Formula: C20H16N4OS2
• Molecular Weight: 392.51 g/mol
• Exact Mass: 392.08
• IUPAC Name: (5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C\c2cccc3ccccc23)SC1=Nc1nnc(C)s1
• InChI: InChI=1S/C20H16N4OS2/c1-3-11-24-18(25)17(27-20(24)21-19-23-22-13(2)26-19)12-15-9-6-8-14-7-4-5-10-16(14)15/h3-10,12H,1,11H2,2H3/b17-12+,21-20?
• InChIKey: YRMZUQUQJZIJHK-DBOKLQOQSA-N
• XLogP: 4.79
• TPSA: 58.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.51
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 7559806) is (5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2cccc3ccccc23)SC1=Nc1nnc(C)s1.

What is the InChIKey of (5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is YRMZUQUQJZIJHK-DBOKLQOQSA-N. The full InChI is InChI=1S/C20H16N4OS2/c1-3-11-24-18(25)17(27-20(24)21-19-23-22-13(2)26-19)12-15-9-6-8-14-7-4-5-10-16(14)15/h3-10,12H,1,11H2,2H3/b17-12+,21-20?.

What are the key properties of (5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?

(5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 392.51 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 7559806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).