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

C27H21ClN4O3S2 — CID 18846040

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

(2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 18846040) has the molecular formula C27H21ClN4O3S2 and a molecular weight of 549.08 g/mol. Its IUPAC name is (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
• PubChem CID: 18846040
• Molecular Formula: C27H21ClN4O3S2
• Molecular Weight: 549.08 g/mol
• Exact Mass: 548.07
• IUPAC Name: (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N/c3nnc(C)s3)N(c3ccccc3)C2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C27H21ClN4O3S2/c1-17-30-31-26(36-17)29-27-32(20-9-4-3-5-10-20)25(33)24(37-27)15-18-12-13-22(23(14-18)34-2)35-16-19-8-6-7-11-21(19)28/h3-15H,16H2,1-2H3/b24-15-,29-27+
• InChIKey: SVRPQBHHMQRJCT-KOAGXIKISA-N
• XLogP: 6.90
• TPSA: 76.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.08
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one (CID 18846040) is (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3nnc(C)s3)N(c3ccccc3)C2=O)ccc1OCc1ccccc1Cl.

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

The InChIKey is SVRPQBHHMQRJCT-KOAGXIKISA-N. The full InChI is InChI=1S/C27H21ClN4O3S2/c1-17-30-31-26(36-17)29-27-32(20-9-4-3-5-10-20)25(33)24(37-27)15-18-12-13-22(23(14-18)34-2)35-16-19-8-6-7-11-21(19)28/h3-15H,16H2,1-2H3/b24-15-,29-27+.

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

(2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 549.08 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18846040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).