4-chloro-N-cyclobutyl-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide

C23H19ClN4O3S2 — CID 135428785

IUPAC4-chloro-N-cyclobutyl-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESO=C1N/C(=N/c2cc(S(=O)(=O)NC3CCC3)ccc2Cl)S/C1=C/c1ccc2ncccc2c1
InChIInChI=1S/C23H19ClN4O3S2/c24-18-8-7-17(33(30,31)28-16-4-1-5-16)13-20(18)26-23-27-22(29)21(32-23)12-14-6-9-19-15(11-14)3-2-10-25-19/h2-3,6-13,16,28H,1,4-5H2,(H,26,27,29)/b21-12+
InChIKeySPGQUEGIDZHTKA-CIAFOILYSA-N
MW499.02 g/mol
LogP4.61
Rot. Bonds5

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

4-chloro-N-cyclobutyl-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (PubChem CID 135428785) has the molecular formula C23H19ClN4O3S2 and a molecular weight of 499.02 g/mol. Its IUPAC name is 4-chloro-N-cyclobutyl-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-cyclobutyl-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
PubChem CID135428785
Molecular FormulaC23H19ClN4O3S2
Molecular Weight499.02 g/mol
Exact Mass498.06
IUPAC Name4-chloro-N-cyclobutyl-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESO=C1N/C(=N/c2cc(S(=O)(=O)NC3CCC3)ccc2Cl)S/C1=C/c1ccc2ncccc2c1
InChIInChI=1S/C23H19ClN4O3S2/c24-18-8-7-17(33(30,31)28-16-4-1-5-16)13-20(18)26-23-27-22(29)21(32-23)12-14-6-9-19-15(11-14)3-2-10-25-19/h2-3,6-13,16,28H,1,4-5H2,(H,26,27,29)/b21-12+
InChIKeySPGQUEGIDZHTKA-CIAFOILYSA-N
XLogP4.61
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 54.61
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'}

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Related Compounds

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
N-[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-cyclopropylacetamide
CID 135428877
2-[(3,5-dichloro-4-pyridinyl)imino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136649408
(5E)-2-[2-chloro-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135428904
(5E)-2-(2-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135745036
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
(NZ)-2-chloro-N-[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135430169
4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 136659981
(5E)-2-(2,3-dimethylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135745009
tert-butyl N-[[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]methyl]carbamate
CID 135428847
N-[3-chloro-4-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]benzamide
CID 136654761

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclobutyl-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-chloro-N-cyclobutyl-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (CID 135428785) is 4-chloro-N-cyclobutyl-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-cyclobutyl-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-cyclobutyl-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is O=C1N/C(=N/c2cc(S(=O)(=O)NC3CCC3)ccc2Cl)S/C1=C/c1ccc2ncccc2c1.
What is the InChIKey of 4-chloro-N-cyclobutyl-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The InChIKey is SPGQUEGIDZHTKA-CIAFOILYSA-N. The full InChI is InChI=1S/C23H19ClN4O3S2/c24-18-8-7-17(33(30,31)28-16-4-1-5-16)13-20(18)26-23-27-22(29)21(32-23)12-14-6-9-19-15(11-14)3-2-10-25-19/h2-3,6-13,16,28H,1,4-5H2,(H,26,27,29)/b21-12+.
What are the key properties of 4-chloro-N-cyclobutyl-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
4-chloro-N-cyclobutyl-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide has a molecular weight of 499.02 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclobutyl-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 135428785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).