(5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C15H11ClN2OS2 — CID 90682394

IUPAC(5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1cccc2cc(/C=C3\SC(=S)NC3=O)c(Cl)nc12
InChIInChI=1S/C15H11ClN2OS2/c1-2-8-4-3-5-9-6-10(13(16)17-12(8)9)7-11-14(19)18-15(20)21-11/h3-7H,2H2,1H3,(H,18,19,20)/b11-7-
InChIKeyUIUMHHUIHZGBJQ-XFFZJAGNSA-N
MW334.85 g/mol
LogP3.94
Rot. Bonds2

About (5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 90682394) has the molecular formula C15H11ClN2OS2 and a molecular weight of 334.85 g/mol. Its IUPAC name is (5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID90682394
Molecular FormulaC15H11ClN2OS2
Molecular Weight334.85 g/mol
Exact Mass334.00
IUPAC Name(5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1cccc2cc(/C=C3\SC(=S)NC3=O)c(Cl)nc12
InChIInChI=1S/C15H11ClN2OS2/c1-2-8-4-3-5-9-6-10(13(16)17-12(8)9)7-11-14(19)18-15(20)21-11/h3-7H,2H2,1H3,(H,18,19,20)/b11-7-
InChIKeyUIUMHHUIHZGBJQ-XFFZJAGNSA-N
XLogP3.94
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 90682394) is (5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1cccc2cc(/C=C3\SC(=S)NC3=O)c(Cl)nc12.
What is the InChIKey of (5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UIUMHHUIHZGBJQ-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H11ClN2OS2/c1-2-8-4-3-5-9-6-10(13(16)17-12(8)9)7-11-14(19)18-15(20)21-11/h3-7H,2H2,1H3,(H,18,19,20)/b11-7-.
What are the key properties of (5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 334.85 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-chloro-8-ethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 90682394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).