(5E)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C26H18ClFN2O2S2 — CID 126356146

About (5E)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126356146) has the molecular formula C26H18ClFN2O2S2 and a molecular weight of 509.03 g/mol. Its IUPAC name is (5E)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126356146
• Molecular Formula: C26H18ClFN2O2S2
• Molecular Weight: 509.03 g/mol
• Exact Mass: 508.05
• IUPAC Name: (5E)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(N2C(=O)/C(=C\c3cn(Cc4ccc(F)cc4Cl)c4ccccc34)SC2=S)cc1
• InChI: InChI=1S/C26H18ClFN2O2S2/c1-32-20-10-8-19(9-11-20)30-25(31)24(34-26(30)33)12-17-15-29(23-5-3-2-4-21(17)23)14-16-6-7-18(28)13-22(16)27/h2-13,15H,14H2,1H3/b24-12+
• InChIKey: XRRJYCQARXJLRR-WYMPLXKRSA-N
• XLogP: 6.90
• TPSA: 34.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.03
LogP ≤ 5	6.90
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126356146) is (5E)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3cn(Cc4ccc(F)cc4Cl)c4ccccc34)SC2=S)cc1.

What is the InChIKey of (5E)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is XRRJYCQARXJLRR-WYMPLXKRSA-N. The full InChI is InChI=1S/C26H18ClFN2O2S2/c1-32-20-10-8-19(9-11-20)30-25(31)24(34-26(30)33)12-17-15-29(23-5-3-2-4-21(17)23)14-16-6-7-18(28)13-22(16)27/h2-13,15H,14H2,1H3/b24-12+.

What are the key properties of (5E)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 509.03 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126356146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).