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

C26H17Cl2N3O3S3 — CID 18808035

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

N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 18808035) has the molecular formula C26H17Cl2N3O3S3 and a molecular weight of 586.55 g/mol. Its IUPAC name is N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 18808035
• Molecular Formula: C26H17Cl2N3O3S3
• Molecular Weight: 586.55 g/mol
• Exact Mass: 584.98
• IUPAC Name: N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)/C(=C/c2ccc(-c3ccccc3)o2)SC1=S)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
• InChI: InChI=1S/C26H17Cl2N3O3S3/c27-17-6-8-20(28)16(10-17)11-19-13-29-25(36-19)30-23(32)14-31-24(33)22(37-26(31)35)12-18-7-9-21(34-18)15-4-2-1-3-5-15/h1-10,12-13H,11,14H2,(H,29,30,32)/b22-12-
• InChIKey: VCKHHJHIVXEJMH-UUYOSTAYSA-N
• XLogP: 7.14
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.55
LogP ≤ 5	7.14
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-[(5Z)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 18808035) is N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)/C(=C/c2ccc(-c3ccccc3)o2)SC1=S)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1.

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

The InChIKey is VCKHHJHIVXEJMH-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H17Cl2N3O3S3/c27-17-6-8-20(28)16(10-17)11-19-13-29-25(36-19)30-23(32)14-31-24(33)22(37-26(31)35)12-18-7-9-21(34-18)15-4-2-1-3-5-15/h1-10,12-13H,11,14H2,(H,29,30,32)/b22-12-.

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

N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 586.55 g/mol, XLogP of 7.14, 7 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-[(5Z)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 18808035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).