2-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[dimethylamino(dihydroxy)-λ4-sulfanyl]acetamide

C24H23F6N5O5S2 — CID 123799477

IUPAC2-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[dimethylamino(dihydroxy)-λ4-sulfanyl]acetamide
SMILES[H]/N=C/c1cc(C=C2SC(=O)N(CC(=O)NS(O)(O)N(C)C)C2=O)ccc1NCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H23F6N5O5S2/c1-34(2)42(39,40)33-20(36)12-35-21(37)19(41-22(35)38)8-13-3-6-18(15(7-13)10-31)32-11-14-4-5-16(23(25,26)27)9-17(14)24(28,29)30/h3-10,31-32,39-40H,11-12H2,1-2H3,(H,33,36)/b19-8?,31-10+
InChIKeyZZWSLNXRCLVXRX-RBFCLVMJSA-N
MW639.60 g/mol
LogP5.63
Rot. Bonds9

About 2-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[dimethylamino(dihydroxy)-λ4-sulfanyl]acetamide

2-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[dimethylamino(dihydroxy)-λ4-sulfanyl]acetamide (PubChem CID 123799477) has the molecular formula C24H23F6N5O5S2 and a molecular weight of 639.60 g/mol. Its IUPAC name is 2-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[dimethylamino(dihydroxy)-λ4-sulfanyl]acetamide.

Molecular Properties

Compound Name2-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[dimethylamino(dihydroxy)-λ4-sulfanyl]acetamide
PubChem CID123799477
Molecular FormulaC24H23F6N5O5S2
Molecular Weight639.60 g/mol
Exact Mass639.10
IUPAC Name2-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[dimethylamino(dihydroxy)-λ4-sulfanyl]acetamide
SMILES[H]/N=C/c1cc(C=C2SC(=O)N(CC(=O)NS(O)(O)N(C)C)C2=O)ccc1NCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H23F6N5O5S2/c1-34(2)42(39,40)33-20(36)12-35-21(37)19(41-22(35)38)8-13-3-6-18(15(7-13)10-31)32-11-14-4-5-16(23(25,26)27)9-17(14)24(28,29)30/h3-10,31-32,39-40H,11-12H2,1-2H3,(H,33,36)/b19-8?,31-10+
InChIKeyZZWSLNXRCLVXRX-RBFCLVMJSA-N
XLogP5.63
TPSA146.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 55.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[dimethylamino(dihydroxy)-λ4-sulfanyl]acetamide 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-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[dimethylamino(dihydroxy)-λ4-sulfanyl]acetamide?
The IUPAC name of 2-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[dimethylamino(dihydroxy)-λ4-sulfanyl]acetamide (CID 123799477) is 2-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[dimethylamino(dihydroxy)-λ4-sulfanyl]acetamide.
What is the SMILES notation for 2-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[dimethylamino(dihydroxy)-λ4-sulfanyl]acetamide?
The canonical SMILES for 2-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[dimethylamino(dihydroxy)-λ4-sulfanyl]acetamide is [H]/N=C/c1cc(C=C2SC(=O)N(CC(=O)NS(O)(O)N(C)C)C2=O)ccc1NCc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[dimethylamino(dihydroxy)-λ4-sulfanyl]acetamide?
The InChIKey is ZZWSLNXRCLVXRX-RBFCLVMJSA-N. The full InChI is InChI=1S/C24H23F6N5O5S2/c1-34(2)42(39,40)33-20(36)12-35-21(37)19(41-22(35)38)8-13-3-6-18(15(7-13)10-31)32-11-14-4-5-16(23(25,26)27)9-17(14)24(28,29)30/h3-10,31-32,39-40H,11-12H2,1-2H3,(H,33,36)/b19-8?,31-10+.
What are the key properties of 2-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[dimethylamino(dihydroxy)-λ4-sulfanyl]acetamide?
2-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[dimethylamino(dihydroxy)-λ4-sulfanyl]acetamide has a molecular weight of 639.60 g/mol, XLogP of 5.63, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[dimethylamino(dihydroxy)-λ4-sulfanyl]acetamide is sourced from PubChem (CID 123799477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).