6-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide

C27H23N3O2S3 — CID 16631224

About 6-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide

6-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide (PubChem CID 16631224) has the molecular formula C27H23N3O2S3 and a molecular weight of 517.70 g/mol. Its IUPAC name is 6-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide.

Molecular Properties

• Compound Name: 6-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide
• PubChem CID: 16631224
• Molecular Formula: C27H23N3O2S3
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.10
• IUPAC Name: 6-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide
• SMILES: O=C(CCCCCN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)SC1=S)Nc1nccs1
• InChI: InChI=1S/C27H23N3O2S3/c31-24(29-26-28-13-15-34-26)12-2-1-7-14-30-25(32)23(35-27(30)33)17-22-20-10-5-3-8-18(20)16-19-9-4-6-11-21(19)22/h3-6,8-11,13,15-17H,1-2,7,12,14H2,(H,28,29,31)/b23-17-
• InChIKey: FCLRHZUYDZFFTN-QJOMJCCJSA-N
• XLogP: 6.85
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide?

The IUPAC name of 6-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide (CID 16631224) is 6-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide.

What is the SMILES notation for 6-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide?

The canonical SMILES for 6-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide is O=C(CCCCCN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)SC1=S)Nc1nccs1.

What is the InChIKey of 6-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide?

The InChIKey is FCLRHZUYDZFFTN-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H23N3O2S3/c31-24(29-26-28-13-15-34-26)12-2-1-7-14-30-25(32)23(35-27(30)33)17-22-20-10-5-3-8-18(20)16-19-9-4-6-11-21(19)22/h3-6,8-11,13,15-17H,1-2,7,12,14H2,(H,28,29,31)/b23-17-.

What are the key properties of 6-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide?

6-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide has a molecular weight of 517.70 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide is sourced from PubChem (CID 16631224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).