4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide

C21H18N4O3S2 — CID 136504652

IUPAC4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CC/N=C2\NC(=O)C(=Cc3ccc4ncccc4c3)S2)cc1
InChIInChI=1S/C21H18N4O3S2/c22-30(27,28)17-6-3-14(4-7-17)9-11-24-21-25-20(26)19(29-21)13-15-5-8-18-16(12-15)2-1-10-23-18/h1-8,10,12-13H,9,11H2,(H2,22,27,28)(H,24,25,26)
InChIKeyLDRZDNNEWBIWCQ-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.68
Rot. Bonds5

About 4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide

4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide (PubChem CID 136504652) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide
PubChem CID136504652
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CC/N=C2\NC(=O)C(=Cc3ccc4ncccc4c3)S2)cc1
InChIInChI=1S/C21H18N4O3S2/c22-30(27,28)17-6-3-14(4-7-17)9-11-24-21-25-20(26)19(29-21)13-15-5-8-18-16(12-15)2-1-10-23-18/h1-8,10,12-13H,9,11H2,(H2,22,27,28)(H,24,25,26)
InChIKeyLDRZDNNEWBIWCQ-UHFFFAOYSA-N
XLogP2.68
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

(5Z)-2-[2-(2-fluorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135950077
(5Z)-2-[2-(2-ethoxyphenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135428197
2-(2-hydroxypropylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136510788
(5Z)-2-[2-(2,5-dimethoxyphenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135427990
(5Z)-5-(quinolin-6-ylmethylidene)-2-(thian-4-ylmethylimino)-1,3-thiazolidin-4-one
CID 135468701
(5Z)-5-(quinolin-6-ylmethylidene)-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one
CID 135400873
(5Z)-2-(oxan-4-ylmethylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135452411
(5E)-2-(2-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135745036
2-[(2-chloro-3-pyridinyl)imino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136659589
2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136650741
(NZ)-2-chloro-N-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135430169
2-[(3-methylthiophen-2-yl)methylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136660236

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide (CID 136504652) is 4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CC/N=C2\NC(=O)C(=Cc3ccc4ncccc4c3)S2)cc1.
What is the InChIKey of 4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide?
The InChIKey is LDRZDNNEWBIWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c22-30(27,28)17-6-3-14(4-7-17)9-11-24-21-25-20(26)19(29-21)13-15-5-8-18-16(12-15)2-1-10-23-18/h1-8,10,12-13H,9,11H2,(H2,22,27,28)(H,24,25,26).
What are the key properties of 4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide?
4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide has a molecular weight of 438.53 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 136504652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).