5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C15H12N2O2S2 — CID 76839177

IUPAC5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccnc2ccc(C=C3SC(=S)NC3=O)cc12
InChIInChI=1S/C15H12N2O2S2/c1-2-19-12-5-6-16-11-4-3-9(7-10(11)12)8-13-14(18)17-15(20)21-13/h3-8H,2H2,1H3,(H,17,18,20)
InChIKeyUHERKRBTTJHXQO-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.12
Rot. Bonds3

About 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 76839177) has the molecular formula C15H12N2O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID76839177
Molecular FormulaC15H12N2O2S2
Molecular Weight316.41 g/mol
Exact Mass316.03
IUPAC Name5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccnc2ccc(C=C3SC(=S)NC3=O)cc12
InChIInChI=1S/C15H12N2O2S2/c1-2-19-12-5-6-16-11-4-3-9(7-10(11)12)8-13-14(18)17-15(20)21-13/h3-8H,2H2,1H3,(H,17,18,20)
InChIKeyUHERKRBTTJHXQO-UHFFFAOYSA-N
XLogP3.12
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2850311
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1368101
2-amino-5-[(4-ethoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one
CID 76839176
5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one
CID 136631016
(5Z)-2-[(2-chloro-6-methylphenyl)methylimino]-5-[(4-ethoxyquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 135489545
(5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one
CID 135989934
(5E)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201203
ethyl 2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 16634091
5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2848928
(5Z)-5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6282205
(5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6047197
(5Z)-5-(2,1,3-benzoxadiazol-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 70684331

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 76839177) is 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccnc2ccc(C=C3SC(=S)NC3=O)cc12.
What is the InChIKey of 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UHERKRBTTJHXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S2/c1-2-19-12-5-6-16-11-4-3-9(7-10(11)12)8-13-14(18)17-15(20)21-13/h3-8H,2H2,1H3,(H,17,18,20).
What are the key properties of 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 316.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 76839177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).