(5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

C21H23N3O2S — CID 135399963

IUPAC(5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\C(CO)C2CCCCC2)S/C1=C\c1ccc2ncccc2c1
InChIInChI=1S/C21H23N3O2S/c25-13-18(15-5-2-1-3-6-15)23-21-24-20(26)19(27-21)12-14-8-9-17-16(11-14)7-4-10-22-17/h4,7-12,15,18,25H,1-3,5-6,13H2,(H,23,24,26)/b19-12-
InChIKeyGTDRTNUQVQGTPM-UNOMPAQXSA-N
MW381.50 g/mol
LogP3.74
Rot. Bonds4

About (5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

(5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 135399963) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is (5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID135399963
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name(5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\C(CO)C2CCCCC2)S/C1=C\c1ccc2ncccc2c1
InChIInChI=1S/C21H23N3O2S/c25-13-18(15-5-2-1-3-6-15)23-21-24-20(26)19(27-21)12-14-8-9-17-16(11-14)7-4-10-22-17/h4,7-12,15,18,25H,1-3,5-6,13H2,(H,23,24,26)/b19-12-
InChIKeyGTDRTNUQVQGTPM-UNOMPAQXSA-N
XLogP3.74
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.74
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 (5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one with MolForge

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Related Compounds

2-(2-hydroxy-1-thiophen-2-ylethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136648319
2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136656883
2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136654984
2-(2-hydroxypropylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136510788
(5Z)-5-(quinolin-6-ylmethylidene)-2-(thian-4-ylmethylimino)-1,3-thiazolidin-4-one
CID 135468701
(5Z)-2-(oxan-4-ylmethylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135452411
(5Z)-5-(quinolin-6-ylmethylidene)-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one
CID 135400873
2-(1H-pyrazol-5-ylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136624407
2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136650741
(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
(5Z)-2-[2-(2-fluorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135950077

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (CID 135399963) is (5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is O=C1N/C(=N\C(CO)C2CCCCC2)S/C1=C\c1ccc2ncccc2c1.
What is the InChIKey of (5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is GTDRTNUQVQGTPM-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H23N3O2S/c25-13-18(15-5-2-1-3-6-15)23-21-24-20(26)19(27-21)12-14-8-9-17-16(11-14)7-4-10-22-17/h4,7-12,15,18,25H,1-3,5-6,13H2,(H,23,24,26)/b19-12-.
What are the key properties of (5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
(5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 381.50 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135399963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).