N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C28H19Cl2N3O3S3 — CID 18808028

About N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 18808028) has the molecular formula C28H19Cl2N3O3S3 and a molecular weight of 612.59 g/mol. Its IUPAC name is N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 18808028
• Molecular Formula: C28H19Cl2N3O3S3
• Molecular Weight: 612.59 g/mol
• Exact Mass: 611.00
• IUPAC Name: N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
• SMILES: O=C(COc1ccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
• InChI: InChI=1S/C28H19Cl2N3O3S3/c29-19-8-11-23(30)18(13-19)14-22-15-31-27(38-22)32-25(34)16-36-21-9-6-17(7-10-21)12-24-26(35)33(28(37)39-24)20-4-2-1-3-5-20/h1-13,15H,14,16H2,(H,31,32,34)/b24-12-
• InChIKey: SHYCRCLEWKZSJE-MSXFZWOLSA-N
• XLogP: 7.46
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.59
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 18808028) is N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

What is the SMILES notation for N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The canonical SMILES for N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is O=C(COc1ccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1.

What is the InChIKey of N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

The InChIKey is SHYCRCLEWKZSJE-MSXFZWOLSA-N. The full InChI is InChI=1S/C28H19Cl2N3O3S3/c29-19-8-11-23(30)18(13-19)14-22-15-31-27(38-22)32-25(34)16-36-21-9-6-17(7-10-21)12-24-26(35)33(28(37)39-24)20-4-2-1-3-5-20/h1-13,15H,14,16H2,(H,31,32,34)/b24-12-.

What are the key properties of N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?

N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 612.59 g/mol, XLogP of 7.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 18808028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).