N-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide

C21H19FN2O5S2 — CID 2141620

IUPACN-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
SMILESC=CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)SC1=NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O5S2/c1-4-11-24-20(25)19(13-14-5-10-17(28-2)18(12-14)29-3)30-21(24)23-31(26,27)16-8-6-15(22)7-9-16/h4-10,12-13H,1,11H2,2-3H3/b19-13+,23-21?
InChIKeyLGVHDLZRPYSAOA-RPDORSEYSA-N
MW462.52 g/mol
LogP3.69
Rot. Bonds7

About N-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide

N-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide (PubChem CID 2141620) has the molecular formula C21H19FN2O5S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
PubChem CID2141620
Molecular FormulaC21H19FN2O5S2
Molecular Weight462.52 g/mol
Exact Mass462.07
IUPAC NameN-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
SMILESC=CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)SC1=NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O5S2/c1-4-11-24-20(25)19(13-14-5-10-17(28-2)18(12-14)29-3)30-21(24)23-31(26,27)16-8-6-15(22)7-9-16/h4-10,12-13H,1,11H2,2-3H3/b19-13+,23-21?
InChIKeyLGVHDLZRPYSAOA-RPDORSEYSA-N
XLogP3.69
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.69
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'}

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Related Compounds

4-fluoro-N-[5-[(4-methoxy-3-octoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3988010
4-fluoro-N-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157066
4-fluoro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4602153
N-[5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide
CID 3969575
N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 51445558
4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157148
(NE)-4-chloro-N-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 6067648
N-[3-ethyl-5-[(3-methoxy-4-nonoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 4266936
N-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 3669236
4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4987476
(NZ)-4-ethyl-N-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 6043766
(NE)-N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 6299383

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide (CID 2141620) is N-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide is C=CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)SC1=NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
The InChIKey is LGVHDLZRPYSAOA-RPDORSEYSA-N. The full InChI is InChI=1S/C21H19FN2O5S2/c1-4-11-24-20(25)19(13-14-5-10-17(28-2)18(12-14)29-3)30-21(24)23-31(26,27)16-8-6-15(22)7-9-16/h4-10,12-13H,1,11H2,2-3H3/b19-13+,23-21?.
What are the key properties of N-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide?
N-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide has a molecular weight of 462.52 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 2141620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).