2-[(5E)-5-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C23H15ClF3N3O4S2 — CID 17026987

About 2-[(5E)-5-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 17026987) has the molecular formula C23H15ClF3N3O4S2 and a molecular weight of 553.97 g/mol. Its IUPAC name is 2-[(5E)-5-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 17026987
• Molecular Formula: C23H15ClF3N3O4S2
• Molecular Weight: 553.97 g/mol
• Exact Mass: 553.01
• IUPAC Name: 2-[(5E)-5-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)/C(=C\c2cn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc23)SC1=S
• InChI: InChI=1S/C23H15ClF3N3O4S2/c24-15-6-5-13(23(25,26)27)8-16(15)28-19(31)10-29-9-12(14-3-1-2-4-17(14)29)7-18-21(34)30(11-20(32)33)22(35)36-18/h1-9H,10-11H2,(H,28,31)(H,32,33)/b18-7+
• InChIKey: YDELYXMBYJAPAX-CNHKJKLMSA-N
• XLogP: 5.24
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.97
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[(5E)-5-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5E)-5-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 17026987) is 2-[(5E)-5-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5E)-5-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5E)-5-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C\c2cn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc23)SC1=S.

What is the InChIKey of 2-[(5E)-5-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is YDELYXMBYJAPAX-CNHKJKLMSA-N. The full InChI is InChI=1S/C23H15ClF3N3O4S2/c24-15-6-5-13(23(25,26)27)8-16(15)28-19(31)10-29-9-12(14-3-1-2-4-17(14)29)7-18-21(34)30(11-20(32)33)22(35)36-18/h1-9H,10-11H2,(H,28,31)(H,32,33)/b18-7+.

What are the key properties of 2-[(5E)-5-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5E)-5-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 553.97 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 17026987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).