(5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H19BrClFN2O2S2 — CID 126135770

About (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126135770) has the molecular formula C24H19BrClFN2O2S2 and a molecular weight of 565.92 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126135770
• Molecular Formula: C24H19BrClFN2O2S2
• Molecular Weight: 565.92 g/mol
• Exact Mass: 563.97
• IUPAC Name: (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccc(Br)cc23)SC(=S)N1C[C@H]1CCCO1
• InChI: InChI=1S/C24H19BrClFN2O2S2/c25-15-6-7-21-17(10-15)14(11-28(21)13-18-19(26)4-1-5-20(18)27)9-22-23(30)29(24(32)33-22)12-16-3-2-8-31-16/h1,4-7,9-11,16H,2-3,8,12-13H2/b22-9-/t16-/m1/s1
• InChIKey: GTJGKLRTSSDWHH-MITZEZRWSA-N
• XLogP: 6.62
• TPSA: 34.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.92
LogP ≤ 5	6.62
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 (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126135770) is (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccc(Br)cc23)SC(=S)N1C[C@H]1CCCO1.

What is the InChIKey of (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GTJGKLRTSSDWHH-MITZEZRWSA-N. The full InChI is InChI=1S/C24H19BrClFN2O2S2/c25-15-6-7-21-17(10-15)14(11-28(21)13-18-19(26)4-1-5-20(18)27)9-22-23(30)29(24(32)33-22)12-16-3-2-8-31-16/h1,4-7,9-11,16H,2-3,8,12-13H2/b22-9-/t16-/m1/s1.

What are the key properties of (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 565.92 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126135770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).