(5Z)-2-[2-(2-chlorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

C21H16ClN3OS — CID 135950083

IUPAC(5Z)-2-[2-(2-chlorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\CCc2ccccc2Cl)S/C1=C\c1ccc2ncccc2c1
InChIInChI=1S/C21H16ClN3OS/c22-17-6-2-1-4-15(17)9-11-24-21-25-20(26)19(27-21)13-14-7-8-18-16(12-14)5-3-10-23-18/h1-8,10,12-13H,9,11H2,(H,24,25,26)/b19-13-
InChIKeyLPEVMUNFDQCTIL-UYRXBGFRSA-N
MW393.90 g/mol
LogP4.69
Rot. Bonds4

About (5Z)-2-[2-(2-chlorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

(5Z)-2-[2-(2-chlorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 135950083) has the molecular formula C21H16ClN3OS and a molecular weight of 393.90 g/mol. Its IUPAC name is (5Z)-2-[2-(2-chlorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-[2-(2-chlorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID135950083
Molecular FormulaC21H16ClN3OS
Molecular Weight393.90 g/mol
Exact Mass393.07
IUPAC Name(5Z)-2-[2-(2-chlorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\CCc2ccccc2Cl)S/C1=C\c1ccc2ncccc2c1
InChIInChI=1S/C21H16ClN3OS/c22-17-6-2-1-4-15(17)9-11-24-21-25-20(26)19(27-21)13-14-7-8-18-16(12-14)5-3-10-23-18/h1-8,10,12-13H,9,11H2,(H,24,25,26)/b19-13-
InChIKeyLPEVMUNFDQCTIL-UYRXBGFRSA-N
XLogP4.69
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Gsk-1059615
CID 23582824
ROCHE screening, 66
CID 135407456
ROCHE screening, 64
CID 135475857
(Z)-2-((1R,2S)-2-phenylcyclopropylamino)-5-(quinolin-6-ylmethylene)thiazol-4(5H)-one
CID 135611170
ROCHE screening, 68
CID 135950082
Gsk-626616
CID 135416229
ROCHE screening, 69
CID 135950077
ROCHE screening, 67
CID 135950079
ROCHE screening, 65
CID 135950070
4-methyl-2-[(6-methylquinolin-8-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135520015
5-[1-Quinolin-6-yl-meth-(z)-ylidene]-2-thioxo-thiazolidin-4-one
CID 11666231
PI3K inhibitor GS1059615
CID 71317162

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[2-(2-chlorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-[2-(2-chlorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (CID 135950083) is (5Z)-2-[2-(2-chlorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-[2-(2-chlorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-[2-(2-chlorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is O=C1N/C(=N\CCc2ccccc2Cl)S/C1=C\c1ccc2ncccc2c1.
What is the InChIKey of (5Z)-2-[2-(2-chlorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is LPEVMUNFDQCTIL-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H16ClN3OS/c22-17-6-2-1-4-15(17)9-11-24-21-25-20(26)19(27-21)13-14-7-8-18-16(12-14)5-3-10-23-18/h1-8,10,12-13H,9,11H2,(H,24,25,26)/b19-13-.
What are the key properties of (5Z)-2-[2-(2-chlorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
(5Z)-2-[2-(2-chlorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 393.90 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[2-(2-chlorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135950083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).