2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

C20H14ClN3O2S — CID 136650741

IUPAC2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2cc(CO)ccc2Cl)SC1=Cc1ccc2ncccc2c1
InChIInChI=1S/C20H14ClN3O2S/c21-15-5-3-13(11-25)9-17(15)23-20-24-19(26)18(27-20)10-12-4-6-16-14(8-12)2-1-7-22-16/h1-10,25H,11H2,(H,23,24,26)
InChIKeyPDEAKOKBMNCRJD-UHFFFAOYSA-N
MW395.87 g/mol
LogP4.27
Rot. Bonds3

About 2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 136650741) has the molecular formula C20H14ClN3O2S and a molecular weight of 395.87 g/mol. Its IUPAC name is 2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID136650741
Molecular FormulaC20H14ClN3O2S
Molecular Weight395.87 g/mol
Exact Mass395.05
IUPAC Name2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2cc(CO)ccc2Cl)SC1=Cc1ccc2ncccc2c1
InChIInChI=1S/C20H14ClN3O2S/c21-15-5-3-13(11-25)9-17(15)23-20-24-19(26)18(27-20)10-12-4-6-16-14(8-12)2-1-7-22-16/h1-10,25H,11H2,(H,23,24,26)
InChIKeyPDEAKOKBMNCRJD-UHFFFAOYSA-N
XLogP4.27
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one with MolForge

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Related Compounds

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
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
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-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135745036
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-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-piperazin-1-ylacetamide
CID 136626174
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-chloro-5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135428904
N-[4-chloro-3-[[4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]phenyl]-2-morpholin-4-ylacetamide
CID 136659537
(5E)-2-(2,3-dimethylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135745009

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (CID 136650741) is 2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is O=C1N/C(=N/c2cc(CO)ccc2Cl)SC1=Cc1ccc2ncccc2c1.
What is the InChIKey of 2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is PDEAKOKBMNCRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S/c21-15-5-3-13(11-25)9-17(15)23-20-24-19(26)18(27-20)10-12-4-6-16-14(8-12)2-1-7-22-16/h1-10,25H,11H2,(H,23,24,26).
What are the key properties of 2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 395.87 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 136650741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).