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

C25H24FN3O3S2 — CID 4026084

IUPAC4-fluoro-N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESC=CCN1C(=O)C(=CC=C2N(C)c3ccccc3C2(C)C)SC1=NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H24FN3O3S2/c1-5-16-29-23(30)21(33-24(29)27-34(31,32)18-12-10-17(26)11-13-18)14-15-22-25(2,3)19-8-6-7-9-20(19)28(22)4/h5-15H,1,16H2,2-4H3
InChIKeyPGVARVHCZISXOK-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.83
Rot. Bonds5

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

4-fluoro-N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 4026084) has the molecular formula C25H24FN3O3S2 and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-fluoro-N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID4026084
Molecular FormulaC25H24FN3O3S2
Molecular Weight497.62 g/mol
Exact Mass497.12
IUPAC Name4-fluoro-N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESC=CCN1C(=O)C(=CC=C2N(C)c3ccccc3C2(C)C)SC1=NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H24FN3O3S2/c1-5-16-29-23(30)21(33-24(29)27-34(31,32)18-12-10-17(26)11-13-18)14-15-22-25(2,3)19-8-6-7-9-20(19)28(22)4/h5-15H,1,16H2,2-4H3
InChIKeyPGVARVHCZISXOK-UHFFFAOYSA-N
XLogP4.83
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157087
N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 3881009
(NE)-5-chloro-N-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
CID 6086952
4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 51567113
N-[5-(dimethylaminomethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 3669236
(NZ)-N-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 6520720
N-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 2141620
N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 1236598
2-[(5E)-4-oxo-2-sulfanylidene-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]acetate
CID 7912414
N-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3969574
(NE)-N-[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide
CID 6294561
4-fluoro-N-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157066

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 4026084) is 4-fluoro-N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide is C=CCN1C(=O)C(=CC=C2N(C)c3ccccc3C2(C)C)SC1=NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is PGVARVHCZISXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S2/c1-5-16-29-23(30)21(33-24(29)27-34(31,32)18-12-10-17(26)11-13-18)14-15-22-25(2,3)19-8-6-7-9-20(19)28(22)4/h5-15H,1,16H2,2-4H3.
What are the key properties of 4-fluoro-N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
4-fluoro-N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 497.62 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-oxo-3-prop-2-enyl-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 4026084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).