N-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide

C20H16ClN5O3S2 — CID 136652412

IUPACN-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Cl)c(/N=C2/NC(=O)C(=Cc3ccc4nccnc4c3)S2)c1
InChIInChI=1S/C20H16ClN5O3S2/c1-2-31(28,29)26-13-4-5-14(21)16(11-13)24-20-25-19(27)18(30-20)10-12-3-6-15-17(9-12)23-8-7-22-15/h3-11,26H,2H2,1H3,(H,24,25,27)
InChIKeyHKSGOGIPQZICRL-UHFFFAOYSA-N
MW473.97 g/mol
LogP3.94
Rot. Bonds5

About N-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide

N-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide (PubChem CID 136652412) has the molecular formula C20H16ClN5O3S2 and a molecular weight of 473.97 g/mol. Its IUPAC name is N-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide
PubChem CID136652412
Molecular FormulaC20H16ClN5O3S2
Molecular Weight473.97 g/mol
Exact Mass473.04
IUPAC NameN-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Cl)c(/N=C2/NC(=O)C(=Cc3ccc4nccnc4c3)S2)c1
InChIInChI=1S/C20H16ClN5O3S2/c1-2-31(28,29)26-13-4-5-14(21)16(11-13)24-20-25-19(27)18(30-20)10-12-3-6-15-17(9-12)23-8-7-22-15/h3-11,26H,2H2,1H3,(H,24,25,27)
InChIKeyHKSGOGIPQZICRL-UHFFFAOYSA-N
XLogP3.94
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.97
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-(2,6-dichlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one;hydride
CID 173098108
N-[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-cyclopropylacetamide
CID 135428877
2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136650741
5-(2,1,3-benzothiadiazol-5-ylmethylidene)-2-(2-chloro-5-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 136594599
N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide
CID 136626174
4-chloro-N-cyclobutyl-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
CID 135428785
N-[4-chloro-3-[[5-[(3-morpholin-4-ylquinoxalin-6-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]cyclobutanecarboxamide
CID 136594567
N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-morpholin-4-ylacetamide
CID 136659537
2-(3-benzoyl-2-chlorophenyl)imino-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136651665
6-[[2-[2-chloro-5-(2-methylpropanoylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethylquinoline-3-carboxylic acid
CID 173085781
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 135428902
2-[(2-chloro-3-pyridinyl)imino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136659589

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide (CID 136652412) is N-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Cl)c(/N=C2/NC(=O)C(=Cc3ccc4nccnc4c3)S2)c1.
What is the InChIKey of N-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide?
The InChIKey is HKSGOGIPQZICRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O3S2/c1-2-31(28,29)26-13-4-5-14(21)16(11-13)24-20-25-19(27)18(30-20)10-12-3-6-15-17(9-12)23-8-7-22-15/h3-11,26H,2H2,1H3,(H,24,25,27).
What are the key properties of N-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide?
N-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide has a molecular weight of 473.97 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[4-oxo-5-(quinoxalin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]ethanesulfonamide is sourced from PubChem (CID 136652412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).