N-(3-chlorophenyl)-2-[(1E,7E)-cyclododeca-1,7-dien-1-yl]imino-1,3-thiazolidine-3-carbothioamide

C22H28ClN3S2 — CID 88765557

About N-(3-chlorophenyl)-2-[(1E,7E)-cyclododeca-1,7-dien-1-yl]imino-1,3-thiazolidine-3-carbothioamide

N-(3-chlorophenyl)-2-[(1E,7E)-cyclododeca-1,7-dien-1-yl]imino-1,3-thiazolidine-3-carbothioamide (PubChem CID 88765557) has the molecular formula C22H28ClN3S2 and a molecular weight of 434.07 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(1E,7E)-cyclododeca-1,7-dien-1-yl]imino-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[(1E,7E)-cyclododeca-1,7-dien-1-yl]imino-1,3-thiazolidine-3-carbothioamide
• PubChem CID: 88765557
• Molecular Formula: C22H28ClN3S2
• Molecular Weight: 434.07 g/mol
• Exact Mass: 433.14
• IUPAC Name: N-(3-chlorophenyl)-2-[(1E,7E)-cyclododeca-1,7-dien-1-yl]imino-1,3-thiazolidine-3-carbothioamide
• SMILES: S=C(Nc1cccc(Cl)c1)N1CCS/C1=N\C1=C\CCCC/C=C/CCCC1
• InChI: InChI=1S/C22H28ClN3S2/c23-18-11-10-14-20(17-18)24-21(27)26-15-16-28-22(26)25-19-12-8-6-4-2-1-3-5-7-9-13-19/h1-2,10-11,13-14,17H,3-9,12,15-16H2,(H,24,27)/b2-1+,19-13+,25-22-
• InChIKey: LWJSGLFTBZESSJ-QKTNZALVSA-N
• XLogP: 7.02
• TPSA: 27.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.07
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[(1E,7E)-cyclododeca-1,7-dien-1-yl]imino-1,3-thiazolidine-3-carbothioamide?

The IUPAC name of N-(3-chlorophenyl)-2-[(1E,7E)-cyclododeca-1,7-dien-1-yl]imino-1,3-thiazolidine-3-carbothioamide (CID 88765557) is N-(3-chlorophenyl)-2-[(1E,7E)-cyclododeca-1,7-dien-1-yl]imino-1,3-thiazolidine-3-carbothioamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-[(1E,7E)-cyclododeca-1,7-dien-1-yl]imino-1,3-thiazolidine-3-carbothioamide?

The canonical SMILES for N-(3-chlorophenyl)-2-[(1E,7E)-cyclododeca-1,7-dien-1-yl]imino-1,3-thiazolidine-3-carbothioamide is S=C(Nc1cccc(Cl)c1)N1CCS/C1=N\C1=C\CCCC/C=C/CCCC1.

What is the InChIKey of N-(3-chlorophenyl)-2-[(1E,7E)-cyclododeca-1,7-dien-1-yl]imino-1,3-thiazolidine-3-carbothioamide?

The InChIKey is LWJSGLFTBZESSJ-QKTNZALVSA-N. The full InChI is InChI=1S/C22H28ClN3S2/c23-18-11-10-14-20(17-18)24-21(27)26-15-16-28-22(26)25-19-12-8-6-4-2-1-3-5-7-9-13-19/h1-2,10-11,13-14,17H,3-9,12,15-16H2,(H,24,27)/b2-1+,19-13+,25-22-.

What are the key properties of N-(3-chlorophenyl)-2-[(1E,7E)-cyclododeca-1,7-dien-1-yl]imino-1,3-thiazolidine-3-carbothioamide?

N-(3-chlorophenyl)-2-[(1E,7E)-cyclododeca-1,7-dien-1-yl]imino-1,3-thiazolidine-3-carbothioamide has a molecular weight of 434.07 g/mol, XLogP of 7.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[(1E,7E)-cyclododeca-1,7-dien-1-yl]imino-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 88765557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).