N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

C27H26ClN3O3S3 — CID 6203529

About N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 6203529) has the molecular formula C27H26ClN3O3S3 and a molecular weight of 572.18 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 6203529
• Molecular Formula: C27H26ClN3O3S3
• Molecular Weight: 572.18 g/mol
• Exact Mass: 571.08
• IUPAC Name: N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)C2=O)cc1
• InChI: InChI=1S/C27H26ClN3O3S3/c1-34-21-12-8-19(9-13-21)16-23-25(33)31(27(35)37-23)14-4-2-3-5-24(32)30-26-29-17-22(36-26)15-18-6-10-20(28)11-7-18/h6-13,16-17H,2-5,14-15H2,1H3,(H,29,30,32)/b23-16-
• InChIKey: MZFYXWQTCREQLZ-KQWNVCNZSA-N
• XLogP: 6.80
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.18
LogP ≤ 5	6.80
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': 'Aliphatic_long_chain', '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-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 6203529) is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)C2=O)cc1.

What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The InChIKey is MZFYXWQTCREQLZ-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H26ClN3O3S3/c1-34-21-12-8-19(9-13-21)16-23-25(33)31(27(35)37-23)14-4-2-3-5-24(32)30-26-29-17-22(36-26)15-18-6-10-20(28)11-7-18/h6-13,16-17H,2-5,14-15H2,1H3,(H,29,30,32)/b23-16-.

What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 572.18 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 6203529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).