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

IUPAC2-[(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
SMILESO=C(O)CN1C(=O)/C(=C\c2cn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc23)SC1=S
InChIInChI=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+
InChIKeyYDELYXMBYJAPAX-CNHKJKLMSA-N
MW553.97 g/mol
LogP5.24
Rot. Bonds6

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 Name2-[(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 CID17026987
Molecular FormulaC23H15ClF3N3O4S2
Molecular Weight553.97 g/mol
Exact Mass553.01
IUPAC Name2-[(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
SMILESO=C(O)CN1C(=O)/C(=C\c2cn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc23)SC1=S
InChIInChI=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+
InChIKeyYDELYXMBYJAPAX-CNHKJKLMSA-N
XLogP5.24
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.97
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).