6-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C16H14ClFNO3S2- — CID 2188132

About 6-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

6-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 2188132) has the molecular formula C16H14ClFNO3S2- and a molecular weight of 386.88 g/mol. Its IUPAC name is 6-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• PubChem CID: 2188132
• Molecular Formula: C16H14ClFNO3S2-
• Molecular Weight: 386.88 g/mol
• Exact Mass: 386.01
• IUPAC Name: 6-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• SMILES: O=C([O-])CCCCCN1C(=O)/C(=C/c2c(F)cccc2Cl)SC1=S
• InChI: InChI=1S/C16H15ClFNO3S2/c17-11-5-4-6-12(18)10(11)9-13-15(22)19(16(23)24-13)8-3-1-2-7-14(20)21/h4-6,9H,1-3,7-8H2,(H,20,21)/p-1/b13-9-
• InChIKey: KYQJYUAQRFMMMG-LCYFTJDESA-M
• XLogP: 2.99
• TPSA: 60.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.88
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
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-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The IUPAC name of 6-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 2188132) is 6-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

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

The canonical SMILES for 6-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is O=C([O-])CCCCCN1C(=O)/C(=C/c2c(F)cccc2Cl)SC1=S.

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

The InChIKey is KYQJYUAQRFMMMG-LCYFTJDESA-M. The full InChI is InChI=1S/C16H15ClFNO3S2/c17-11-5-4-6-12(18)10(11)9-13-15(22)19(16(23)24-13)8-3-1-2-7-14(20)21/h4-6,9H,1-3,7-8H2,(H,20,21)/p-1/b13-9-.

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

6-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 386.88 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 2188132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).