(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one

C21H18N4OS2 — CID 18845090

About (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one

(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 18845090) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
• PubChem CID: 18845090
• Molecular Formula: C21H18N4OS2
• Molecular Weight: 406.54 g/mol
• Exact Mass: 406.09
• IUPAC Name: (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
• SMILES: C/C(=C1/S/C(=N/c2nc(C)cs2)N(c2ccccc2)C1=O)c1cccc(N)c1
• InChI: InChI=1S/C21H18N4OS2/c1-13-12-27-20(23-13)24-21-25(17-9-4-3-5-10-17)19(26)18(28-21)14(2)15-7-6-8-16(22)11-15/h3-12H,22H2,1-2H3/b18-14-,24-21+
• InChIKey: DAOCMQGTAUXQQI-FGJAPUQFSA-N
• XLogP: 5.23
• TPSA: 71.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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)-5-[1-(3-aminophenyl)ethylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one (CID 18845090) is (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one is C/C(=C1/S/C(=N/c2nc(C)cs2)N(c2ccccc2)C1=O)c1cccc(N)c1.

What is the InChIKey of (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one?

The InChIKey is DAOCMQGTAUXQQI-FGJAPUQFSA-N. The full InChI is InChI=1S/C21H18N4OS2/c1-13-12-27-20(23-13)24-21-25(17-9-4-3-5-10-17)19(26)18(28-21)14(2)15-7-6-8-16(22)11-15/h3-12H,22H2,1-2H3/b18-14-,24-21+.

What are the key properties of (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one?

(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 406.54 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).