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

C21H19BrN2O3S2 — CID 3331759

IUPACN-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide
SMILESC=CCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=NS(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C21H19BrN2O3S2/c1-3-13-24-20(25)19(14-16-5-9-17(22)10-6-16)28-21(24)23-29(26,27)18-11-7-15(4-2)8-12-18/h3,5-12,14H,1,4,13H2,2H3
InChIKeyPKEVHGBRHPHASL-UHFFFAOYSA-N
MW491.43 g/mol
LogP4.86
Rot. Bonds6

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

N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide (PubChem CID 3331759) has the molecular formula C21H19BrN2O3S2 and a molecular weight of 491.43 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide
PubChem CID3331759
Molecular FormulaC21H19BrN2O3S2
Molecular Weight491.43 g/mol
Exact Mass490.00
IUPAC NameN-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide
SMILESC=CCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=NS(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C21H19BrN2O3S2/c1-3-13-24-20(25)19(14-16-5-9-17(22)10-6-16)28-21(24)23-29(26,27)18-11-7-15(4-2)8-12-18/h3,5-12,14H,1,4,13H2,2H3
InChIKeyPKEVHGBRHPHASL-UHFFFAOYSA-N
XLogP4.86
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 54.86
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-methylbenzenesulfonamide
CID 1386746
(NE)-N-[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide
CID 6294561
(NZ)-4-ethyl-N-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 6043766
(NZ)-4-ethyl-N-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 178186790
4-bromo-N-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 5136232
N-[(5Z)-5-[(4-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzenesulfonamide
CID 42228239
4-ethyl-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 51445589
4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157148
4-bromo-N-[(5Z)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 42228248
N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4552296
N-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-fluorobenzenesulfonamide
CID 2141620

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-ethylbenzenesulfonamide?
The IUPAC name of N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide (CID 3331759) is N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide?
The canonical SMILES for N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide is C=CCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=NS(=O)(=O)c1ccc(CC)cc1.
What is the InChIKey of N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide?
The InChIKey is PKEVHGBRHPHASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S2/c1-3-13-24-20(25)19(14-16-5-9-17(22)10-6-16)28-21(24)23-29(26,27)18-11-7-15(4-2)8-12-18/h3,5-12,14H,1,4,13H2,2H3.
What are the key properties of N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide?
N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide has a molecular weight of 491.43 g/mol, XLogP of 4.86, 6 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-ethylbenzenesulfonamide is sourced from PubChem (CID 3331759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).