4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide

C24H21ClN4O3S — CID 135428902

IUPAC4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide
SMILESCC(C)(CO)NC(=O)c1ccc(Cl)c(/N=C2/NC(=O)/C(=C\c3ccc4ncccc4c3)S2)c1
InChIInChI=1S/C24H21ClN4O3S/c1-24(2,13-30)29-21(31)16-6-7-17(25)19(12-16)27-23-28-22(32)20(33-23)11-14-5-8-18-15(10-14)4-3-9-26-18/h3-12,30H,13H2,1-2H3,(H,29,31)(H,27,28,32)/b20-11+
InChIKeyJUOAVYZEVZJSQN-RGVLZGJSSA-N
MW480.98 g/mol
LogP4.28
Rot. Bonds5

About 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide

4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide (PubChem CID 135428902) has the molecular formula C24H21ClN4O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide
PubChem CID135428902
Molecular FormulaC24H21ClN4O3S
Molecular Weight480.98 g/mol
Exact Mass480.10
IUPAC Name4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide
SMILESCC(C)(CO)NC(=O)c1ccc(Cl)c(/N=C2/NC(=O)/C(=C\c3ccc4ncccc4c3)S2)c1
InChIInChI=1S/C24H21ClN4O3S/c1-24(2,13-30)29-21(31)16-6-7-17(25)19(12-16)27-23-28-22(32)20(33-23)11-14-5-8-18-15(10-14)4-3-9-26-18/h3-12,30H,13H2,1-2H3,(H,29,31)(H,27,28,32)/b20-11+
InChIKeyJUOAVYZEVZJSQN-RGVLZGJSSA-N
XLogP4.28
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.28
H-Bond Donors ≤ 53
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

4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 136659981
2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136650741
tert-butyl N-[[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]methyl]carbamate
CID 135428847
2-[(2-chloro-3-pyridinyl)imino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136659589
(5E)-2-[2-chloro-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135428904
N-[4-chloro-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-cyclopropylacetamide
CID 135428877
N-[3-chloro-4-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]benzamide
CID 136654761
(5E)-2-(2-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135745036
N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide
CID 136626174
(5E)-2-(2,3-dimethylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135745009
N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-morpholin-4-ylacetamide
CID 136659537
4-chloro-N-cyclobutyl-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
CID 135428785

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide?
The IUPAC name of 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) is 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide.
What is the SMILES notation for 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide?
The canonical SMILES for 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide is CC(C)(CO)NC(=O)c1ccc(Cl)c(/N=C2/NC(=O)/C(=C\c3ccc4ncccc4c3)S2)c1.
What is the InChIKey of 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide?
The InChIKey is JUOAVYZEVZJSQN-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H21ClN4O3S/c1-24(2,13-30)29-21(31)16-6-7-17(25)19(12-16)27-23-28-22(32)20(33-23)11-14-5-8-18-15(10-14)4-3-9-26-18/h3-12,30H,13H2,1-2H3,(H,29,31)(H,27,28,32)/b20-11+.
What are the key properties of 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide?
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide has a molecular weight of 480.98 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide is sourced from PubChem (CID 135428902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).