N-[1-[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,2,2-trichloroethyl]-4-chlorobenzamide

C26H18Cl4N2O3S2 — CID 71952347

About N-[1-[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,2,2-trichloroethyl]-4-chlorobenzamide

N-[1-[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,2,2-trichloroethyl]-4-chlorobenzamide (PubChem CID 71952347) has the molecular formula C26H18Cl4N2O3S2 and a molecular weight of 612.39 g/mol. Its IUPAC name is N-[1-[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,2,2-trichloroethyl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,2,2-trichloroethyl]-4-chlorobenzamide
• PubChem CID: 71952347
• Molecular Formula: C26H18Cl4N2O3S2
• Molecular Weight: 612.39 g/mol
• Exact Mass: 609.95
• IUPAC Name: N-[1-[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,2,2-trichloroethyl]-4-chlorobenzamide
• SMILES: O=C(NC(Oc1ccc(C=C2SC(=S)N(Cc3ccccc3)C2=O)cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H18Cl4N2O3S2/c27-19-10-8-18(9-11-19)22(33)31-24(26(28,29)30)35-20-12-6-16(7-13-20)14-21-23(34)32(25(36)37-21)15-17-4-2-1-3-5-17/h1-14,24H,15H2,(H,31,33)
• InChIKey: YMCRCJNYYKBQOG-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.39
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,2,2-trichloroethyl]-4-chlorobenzamide?

The IUPAC name of N-[1-[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,2,2-trichloroethyl]-4-chlorobenzamide (CID 71952347) is N-[1-[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,2,2-trichloroethyl]-4-chlorobenzamide.

What is the SMILES notation for N-[1-[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,2,2-trichloroethyl]-4-chlorobenzamide?

The canonical SMILES for N-[1-[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,2,2-trichloroethyl]-4-chlorobenzamide is O=C(NC(Oc1ccc(C=C2SC(=S)N(Cc3ccccc3)C2=O)cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1.

What is the InChIKey of N-[1-[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,2,2-trichloroethyl]-4-chlorobenzamide?

The InChIKey is YMCRCJNYYKBQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl4N2O3S2/c27-19-10-8-18(9-11-19)22(33)31-24(26(28,29)30)35-20-12-6-16(7-13-20)14-21-23(34)32(25(36)37-21)15-17-4-2-1-3-5-17/h1-14,24H,15H2,(H,31,33).

What are the key properties of N-[1-[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,2,2-trichloroethyl]-4-chlorobenzamide?

N-[1-[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,2,2-trichloroethyl]-4-chlorobenzamide has a molecular weight of 612.39 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,2,2-trichloroethyl]-4-chlorobenzamide is sourced from PubChem (CID 71952347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).