N-[5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide

C20H20FN3O3S2 — CID 4236366

IUPACN-[5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
SMILESCCN1C(=O)C(=Cc2ccc(N(C)C)cc2)SC1=NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3S2/c1-4-24-19(25)18(13-14-5-9-16(10-6-14)23(2)3)28-20(24)22-29(26,27)17-11-7-15(21)8-12-17/h5-13H,4H2,1-3H3
InChIKeyAMKRMMSOBHCYPD-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.57
Rot. Bonds5

About N-[5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide

N-[5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide (PubChem CID 4236366) has the molecular formula C20H20FN3O3S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
PubChem CID4236366
Molecular FormulaC20H20FN3O3S2
Molecular Weight433.53 g/mol
Exact Mass433.09
IUPAC NameN-[5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
SMILESCCN1C(=O)C(=Cc2ccc(N(C)C)cc2)SC1=NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O3S2/c1-4-24-19(25)18(13-14-5-9-16(10-6-14)23(2)3)28-20(24)22-29(26,27)17-11-7-15(21)8-12-17/h5-13H,4H2,1-3H3
InChIKeyAMKRMMSOBHCYPD-UHFFFAOYSA-N
XLogP3.57
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide (CID 4236366) is N-[5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide is CCN1C(=O)C(=Cc2ccc(N(C)C)cc2)SC1=NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
The InChIKey is AMKRMMSOBHCYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S2/c1-4-24-19(25)18(13-14-5-9-16(10-6-14)23(2)3)28-20(24)22-29(26,27)17-11-7-15(21)8-12-17/h5-13H,4H2,1-3H3.
What are the key properties of N-[5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
N-[5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide has a molecular weight of 433.53 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 4236366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).