N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide

C18H14FN3O6S2 — CID 3568040

IUPACN-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide
SMILESO=C1SC(=Cc2ccc(F)cc2)C(=O)N1CCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H14FN3O6S2/c19-13-7-5-12(6-8-13)11-15-17(23)21(18(24)29-15)10-9-20-30(27,28)16-4-2-1-3-14(16)22(25)26/h1-8,11,20H,9-10H2
InChIKeyCXGSVMWFLLYSRC-UHFFFAOYSA-N
MW451.46 g/mol
LogP2.75
Rot. Bonds7

About N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide

N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide (PubChem CID 3568040) has the molecular formula C18H14FN3O6S2 and a molecular weight of 451.46 g/mol. Its IUPAC name is N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide
PubChem CID3568040
Molecular FormulaC18H14FN3O6S2
Molecular Weight451.46 g/mol
Exact Mass451.03
IUPAC NameN-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide
SMILESO=C1SC(=Cc2ccc(F)cc2)C(=O)N1CCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H14FN3O6S2/c19-13-7-5-12(6-8-13)11-15-17(23)21(18(24)29-15)10-9-20-30(27,28)16-4-2-1-3-14(16)22(25)26/h1-8,11,20H,9-10H2
InChIKeyCXGSVMWFLLYSRC-UHFFFAOYSA-N
XLogP2.75
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2438337
(E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 2457491
(E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2570691
(E)-3-(4-fluorophenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26867780
N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
CID 45378799
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 26204767
(5Z)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 177371157
3-(4-Fluorophenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 173575859
(E)-N-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2438341
(E)-N-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 2457494
(Z)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2570687
(Z)-N-[2-[(5E)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2570695

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide (CID 3568040) is N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide is O=C1SC(=Cc2ccc(F)cc2)C(=O)N1CCNS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is CXGSVMWFLLYSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O6S2/c19-13-7-5-12(6-8-13)11-15-17(23)21(18(24)29-15)10-9-20-30(27,28)16-4-2-1-3-14(16)22(25)26/h1-8,11,20H,9-10H2.
What are the key properties of N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide?
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 451.46 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 3568040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).