4-fluoro-N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C19H14FN3O5S2 — CID 3934767

IUPAC4-fluoro-N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESC=CCN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H14FN3O5S2/c1-2-11-22-18(24)17(12-13-3-7-15(8-4-13)23(25)26)29-19(22)21-30(27,28)16-9-5-14(20)6-10-16/h2-10,12H,1,11H2
InChIKeyHRFLTRDLCRMFOV-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.58
Rot. Bonds6

About 4-fluoro-N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

4-fluoro-N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 3934767) has the molecular formula C19H14FN3O5S2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-fluoro-N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID3934767
Molecular FormulaC19H14FN3O5S2
Molecular Weight447.47 g/mol
Exact Mass447.04
IUPAC Name4-fluoro-N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESC=CCN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H14FN3O5S2/c1-2-11-22-18(24)17(12-13-3-7-15(8-4-13)23(25)26)29-19(22)21-30(27,28)16-9-5-14(20)6-10-16/h2-10,12H,1,11H2
InChIKeyHRFLTRDLCRMFOV-UHFFFAOYSA-N
XLogP3.58
TPSA109.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 9495986
N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
CID 45378799
(5Z)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 177371157
4-[[(5E)-5-[(4-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
CID 177373828
4-[[(5E)-3-ethyl-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
CID 177373832
2-(4-Nitrophenyl)-3-(p-tolylsulfonyl)thiazolidin-4-one
CID 168265238
5-[(4-Methylsulfonylphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 123209285
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
N-[3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 3942409
N-[5-[[4-(dimethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 4236366
N-[3-ethyl-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 4266771

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 3934767) is 4-fluoro-N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is C=CCN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is HRFLTRDLCRMFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O5S2/c1-2-11-22-18(24)17(12-13-3-7-15(8-4-13)23(25)26)29-19(22)21-30(27,28)16-9-5-14(20)6-10-16/h2-10,12H,1,11H2.
What are the key properties of 4-fluoro-N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
4-fluoro-N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 447.47 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 3934767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).