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

C18H14FN3O5S2 — CID 4266771

IUPACN-[3-ethyl-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
SMILESCCN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)SC1=NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H14FN3O5S2/c1-2-21-17(23)16(11-12-4-3-5-14(10-12)22(24)25)28-18(21)20-29(26,27)15-8-6-13(19)7-9-15/h3-11H,2H2,1H3
InChIKeyHUHGTBSDFCCVAR-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.41
Rot. Bonds5

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

N-[3-ethyl-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide (PubChem CID 4266771) has the molecular formula C18H14FN3O5S2 and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[3-ethyl-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-ethyl-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
PubChem CID4266771
Molecular FormulaC18H14FN3O5S2
Molecular Weight435.46 g/mol
Exact Mass435.04
IUPAC NameN-[3-ethyl-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
SMILESCCN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)SC1=NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H14FN3O5S2/c1-2-21-17(23)16(11-12-4-3-5-14(10-12)22(24)25)28-18(21)20-29(26,27)15-8-6-13(19)7-9-15/h3-11H,2H2,1H3
InChIKeyHUHGTBSDFCCVAR-UHFFFAOYSA-N
XLogP3.41
TPSA109.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(5E)-5-[(4-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
CID 177373828
4-[[(5E)-5-benzylidene-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
CID 177373829
4-[[(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
CID 177373832
N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide
CID 135632048
2-(3-Nitrophenyl)-3-(p-tolylsulfonyl)thiazolidin-4-one
CID 168265179
(5E)-5-(2-fluorobenzylidene)-3-(3-nitrobenzyl)-1,3-thiazolidine-2,4-dione
CID 1324461
N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
CID 136911380
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1324462
(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 2678645
5-[(2-Fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2911757
4-fluoro-N-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3527619
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide
CID 3568040

Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-ethyl-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide (CID 4266771) is N-[3-ethyl-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-ethyl-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-ethyl-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide is CCN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)SC1=NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[3-ethyl-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
The InChIKey is HUHGTBSDFCCVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O5S2/c1-2-21-17(23)16(11-12-4-3-5-14(10-12)22(24)25)28-18(21)20-29(26,27)15-8-6-13(19)7-9-15/h3-11H,2H2,1H3.
What are the key properties of N-[3-ethyl-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
N-[3-ethyl-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide has a molecular weight of 435.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 4266771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).