6-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid

C28H28N2O4S2 — CID 16630529

About 6-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid

6-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid (PubChem CID 16630529) has the molecular formula C28H28N2O4S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 6-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
• PubChem CID: 16630529
• Molecular Formula: C28H28N2O4S2
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.15
• IUPAC Name: 6-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
• SMILES: O=C(O)CCCCCNC(=O)CCCN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)SC1=S
• InChI: InChI=1S/C28H28N2O4S2/c31-25(29-15-7-1-2-14-26(32)33)13-8-16-30-27(34)24(36-28(30)35)18-23-21-11-5-3-9-19(21)17-20-10-4-6-12-22(20)23/h3-6,9-12,17-18H,1-2,7-8,13-16H2,(H,29,31)(H,32,33)/b24-18-
• InChIKey: JUWHFPUGUFSHTN-MOHJPFBDSA-N
• XLogP: 5.74
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid?

The IUPAC name of 6-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid (CID 16630529) is 6-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid.

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

The canonical SMILES for 6-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)CCCN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)SC1=S.

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

The InChIKey is JUWHFPUGUFSHTN-MOHJPFBDSA-N. The full InChI is InChI=1S/C28H28N2O4S2/c31-25(29-15-7-1-2-14-26(32)33)13-8-16-30-27(34)24(36-28(30)35)18-23-21-11-5-3-9-19(21)17-20-10-4-6-12-22(20)23/h3-6,9-12,17-18H,1-2,7-8,13-16H2,(H,29,31)(H,32,33)/b24-18-.

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

6-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid has a molecular weight of 520.68 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid is sourced from PubChem (CID 16630529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).