4-ethyl-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C24H21N3O3S2 — CID 51445589

IUPAC4-ethyl-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESC=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)SC1=NS(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C24H21N3O3S2/c1-3-15-27-23(28)22(16-19-12-11-18-7-5-6-8-21(18)25-19)31-24(27)26-32(29,30)20-13-9-17(4-2)10-14-20/h3,5-14,16H,1,4,15H2,2H3/b22-16-,26-24?
InChIKeyZVRAAIIAWQSOES-DMEHKQLVSA-N
MW463.58 g/mol
LogP4.64
Rot. Bonds6

About 4-ethyl-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide

4-ethyl-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 51445589) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 4-ethyl-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-ethyl-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID51445589
Molecular FormulaC24H21N3O3S2
Molecular Weight463.58 g/mol
Exact Mass463.10
IUPAC Name4-ethyl-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESC=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)SC1=NS(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C24H21N3O3S2/c1-3-15-27-23(28)22(16-19-12-11-18-7-5-6-8-21(18)25-19)31-24(27)26-32(29,30)20-13-9-17(4-2)10-14-20/h3,5-14,16H,1,4,15H2,2H3/b22-16-,26-24?
InChIKeyZVRAAIIAWQSOES-DMEHKQLVSA-N
XLogP4.64
TPSA79.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.64
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

(NE)-N-[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide
CID 6294561
(NZ)-4-ethyl-N-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 178186790
N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-ethylbenzenesulfonamide
CID 3331759
(NZ)-4-ethyl-N-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 6043766
4-ethyl-N-[(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 98157148
(2Z,5Z)-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 50739921
(NZ)-N-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 6520720
4-bromo-N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4987476
N-[5-[(2-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 1236598
N-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4552296
4-bromo-N-[4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 5136232
N-[5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 1386746

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of 4-ethyl-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 51445589) is 4-ethyl-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-ethyl-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for 4-ethyl-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide is C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)SC1=NS(=O)(=O)c1ccc(CC)cc1.
What is the InChIKey of 4-ethyl-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is ZVRAAIIAWQSOES-DMEHKQLVSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c1-3-15-27-23(28)22(16-19-12-11-18-7-5-6-8-21(18)25-19)31-24(27)26-32(29,30)20-13-9-17(4-2)10-14-20/h3,5-14,16H,1,4,15H2,2H3/b22-16-,26-24?.
What are the key properties of 4-ethyl-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
4-ethyl-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 463.58 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(5Z)-4-oxo-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 51445589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).