N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide

C20H17BrN2O3S2 — CID 1386746

IUPACN-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
SMILESC=CCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H17BrN2O3S2/c1-3-12-23-19(24)18(13-15-6-8-16(21)9-7-15)27-20(23)22-28(25,26)17-10-4-14(2)5-11-17/h3-11,13H,1,12H2,2H3
InChIKeyJUMRTRHEUHYBLC-UHFFFAOYSA-N
MW477.41 g/mol
LogP4.60
Rot. Bonds5

About N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide

N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide (PubChem CID 1386746) has the molecular formula C20H17BrN2O3S2 and a molecular weight of 477.41 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
PubChem CID1386746
Molecular FormulaC20H17BrN2O3S2
Molecular Weight477.41 g/mol
Exact Mass475.99
IUPAC NameN-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
SMILESC=CCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H17BrN2O3S2/c1-3-12-23-19(24)18(13-15-6-8-16(21)9-7-15)27-20(23)22-28(25,26)17-10-4-14(2)5-11-17/h3-11,13H,1,12H2,2H3
InChIKeyJUMRTRHEUHYBLC-UHFFFAOYSA-N
XLogP4.60
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4987476
N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide
CID 3331759
4-bromo-N-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 5136232
(NZ)-N-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 6520720
(NE)-N-[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide
CID 6294561
N-[(5Z)-5-[(4-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide
CID 42228239
N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4552296
4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 42228248
N-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 2141620
(5Z)-5-[[4-(4-methylphenyl)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 88888187
N-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 51445558
(NZ)-4-ethyl-N-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 6043766

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide (CID 1386746) is N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide is C=CCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is JUMRTRHEUHYBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3S2/c1-3-12-23-19(24)18(13-15-6-8-16(21)9-7-15)27-20(23)22-28(25,26)17-10-4-14(2)5-11-17/h3-11,13H,1,12H2,2H3.
What are the key properties of N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide?
N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 477.41 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1386746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).