[2-chloro-6-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate

C21H15ClFNO4S2 — CID 3948746

About [2-chloro-6-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate

[2-chloro-6-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate (PubChem CID 3948746) has the molecular formula C21H15ClFNO4S2 and a molecular weight of 463.94 g/mol. Its IUPAC name is [2-chloro-6-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

• Compound Name: [2-chloro-6-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate
• PubChem CID: 3948746
• Molecular Formula: C21H15ClFNO4S2
• Molecular Weight: 463.94 g/mol
• Exact Mass: 463.01
• IUPAC Name: [2-chloro-6-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate
• SMILES: C=CCN1C(=O)C(=Cc2cc(Cl)c(OC(=O)c3ccccc3F)c(OC)c2)SC1=S
• InChI: InChI=1S/C21H15ClFNO4S2/c1-3-8-24-19(25)17(30-21(24)29)11-12-9-14(22)18(16(10-12)27-2)28-20(26)13-6-4-5-7-15(13)23/h3-7,9-11H,1,8H2,2H3
• InChIKey: ALSYRQRMSZEKOJ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.94
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate?

The IUPAC name of [2-chloro-6-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate (CID 3948746) is [2-chloro-6-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate.

What is the SMILES notation for [2-chloro-6-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate?

The canonical SMILES for [2-chloro-6-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate is C=CCN1C(=O)C(=Cc2cc(Cl)c(OC(=O)c3ccccc3F)c(OC)c2)SC1=S.

What is the InChIKey of [2-chloro-6-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate?

The InChIKey is ALSYRQRMSZEKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO4S2/c1-3-8-24-19(25)17(30-21(24)29)11-12-9-14(22)18(16(10-12)27-2)28-20(26)13-6-4-5-7-15(13)23/h3-7,9-11H,1,8H2,2H3.

What are the key properties of [2-chloro-6-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate?

[2-chloro-6-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate has a molecular weight of 463.94 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-6-methoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 3948746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).