(2E,5Z)-3-ethyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one

C25H22N6O2S2 — CID 18845854

About (2E,5Z)-3-ethyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one

(2E,5Z)-3-ethyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 18845854) has the molecular formula C25H22N6O2S2 and a molecular weight of 502.63 g/mol. Its IUPAC name is (2E,5Z)-3-ethyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-3-ethyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
• PubChem CID: 18845854
• Molecular Formula: C25H22N6O2S2
• Molecular Weight: 502.63 g/mol
• Exact Mass: 502.12
• IUPAC Name: (2E,5Z)-3-ethyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)S/C1=N/c1nnc(C)s1
• InChI: InChI=1S/C25H22N6O2S2/c1-4-30-23(32)21(35-25(30)26-24-28-27-16(2)34-24)14-18-15-31(19-8-6-5-7-9-19)29-22(18)17-10-12-20(33-3)13-11-17/h5-15H,4H2,1-3H3/b21-14-,26-25+
• InChIKey: ARVDTYWVRCDZEQ-QRBOLPMJSA-N
• XLogP: 5.33
• TPSA: 85.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-3-ethyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-3-ethyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one (CID 18845854) is (2E,5Z)-3-ethyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-3-ethyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-3-ethyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)S/C1=N/c1nnc(C)s1.

What is the InChIKey of (2E,5Z)-3-ethyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The InChIKey is ARVDTYWVRCDZEQ-QRBOLPMJSA-N. The full InChI is InChI=1S/C25H22N6O2S2/c1-4-30-23(32)21(35-25(30)26-24-28-27-16(2)34-24)14-18-15-31(19-8-6-5-7-9-19)29-22(18)17-10-12-20(33-3)13-11-17/h5-15H,4H2,1-3H3/b21-14-,26-25+.

What are the key properties of (2E,5Z)-3-ethyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?

(2E,5Z)-3-ethyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 502.63 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-3-ethyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).