6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C18H18NO5S2- — CID 2648196

About 6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 2648196) has the molecular formula C18H18NO5S2- and a molecular weight of 392.48 g/mol. Its IUPAC name is 6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

• Compound Name: 6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• PubChem CID: 2648196
• Molecular Formula: C18H18NO5S2-
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.06
• IUPAC Name: 6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• SMILES: O=C([O-])CCCCCN1C(=O)/C(=C/c2ccc3c(c2)OCCO3)SC1=S
• InChI: InChI=1S/C18H19NO5S2/c20-16(21)4-2-1-3-7-19-17(22)15(26-18(19)25)11-12-5-6-13-14(10-12)24-9-8-23-13/h5-6,10-11H,1-4,7-9H2,(H,20,21)/p-1/b15-11-
• InChIKey: VYKVCYQAQFFIGH-PTNGSMBKSA-M
• XLogP: 1.97
• TPSA: 78.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	0
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 6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The IUPAC name of 6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 2648196) is 6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

What is the SMILES notation for 6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The canonical SMILES for 6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is O=C([O-])CCCCCN1C(=O)/C(=C/c2ccc3c(c2)OCCO3)SC1=S.

What is the InChIKey of 6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The InChIKey is VYKVCYQAQFFIGH-PTNGSMBKSA-M. The full InChI is InChI=1S/C18H19NO5S2/c20-16(21)4-2-1-3-7-19-17(22)15(26-18(19)25)11-12-5-6-13-14(10-12)24-9-8-23-13/h5-6,10-11H,1-4,7-9H2,(H,20,21)/p-1/b15-11-.

What are the key properties of 6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 392.48 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 2648196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).