6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C20H21NO4S2 — CID 6293405

About 6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 6293405) has the molecular formula C20H21NO4S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 6293405
• Molecular Formula: C20H21NO4S2
• Molecular Weight: 403.53 g/mol
• Exact Mass: 403.09
• IUPAC Name: 6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CC1Oc2ccccc2C=C1/C=C1\SC(=S)N(CCCCCC(=O)O)C1=O
• InChI: InChI=1S/C20H21NO4S2/c1-13-15(11-14-7-4-5-8-16(14)25-13)12-17-19(24)21(20(26)27-17)10-6-2-3-9-18(22)23/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3,(H,22,23)/b17-12-
• InChIKey: XHFYPQOHZOWMFW-ATVHPVEESA-N
• XLogP: 4.24
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.53
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 6293405) is 6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CC1Oc2ccccc2C=C1/C=C1\SC(=S)N(CCCCCC(=O)O)C1=O.

What is the InChIKey of 6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is XHFYPQOHZOWMFW-ATVHPVEESA-N. The full InChI is InChI=1S/C20H21NO4S2/c1-13-15(11-14-7-4-5-8-16(14)25-13)12-17-19(24)21(20(26)27-17)10-6-2-3-9-18(22)23/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3,(H,22,23)/b17-12-.

What are the key properties of 6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 403.53 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 6293405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).