(5Z)-5-[(2-chloro-6,8-dimethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C15H11ClN2OS2 — CID 90682395

IUPAC(5Z)-5-[(2-chloro-6,8-dimethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(C)c2nc(Cl)c(/C=C3\SC(=S)NC3=O)cc2c1
InChIInChI=1S/C15H11ClN2OS2/c1-7-3-8(2)12-9(4-7)5-10(13(16)17-12)6-11-14(19)18-15(20)21-11/h3-6H,1-2H3,(H,18,19,20)/b11-6-
InChIKeyOJUHUWVQAPMTTC-WDZFZDKYSA-N
MW334.85 g/mol
LogP3.99
Rot. Bonds1

About (5Z)-5-[(2-chloro-6,8-dimethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2-chloro-6,8-dimethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 90682395) has the molecular formula C15H11ClN2OS2 and a molecular weight of 334.85 g/mol. Its IUPAC name is (5Z)-5-[(2-chloro-6,8-dimethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-chloro-6,8-dimethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID90682395
Molecular FormulaC15H11ClN2OS2
Molecular Weight334.85 g/mol
Exact Mass334.00
IUPAC Name(5Z)-5-[(2-chloro-6,8-dimethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cc(C)c2nc(Cl)c(/C=C3\SC(=S)NC3=O)cc2c1
InChIInChI=1S/C15H11ClN2OS2/c1-7-3-8(2)12-9(4-7)5-10(13(16)17-12)6-11-14(19)18-15(20)21-11/h3-6H,1-2H3,(H,18,19,20)/b11-6-
InChIKeyOJUHUWVQAPMTTC-WDZFZDKYSA-N
XLogP3.99
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.99
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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Related Compounds

5-[1-Quinolin-6-yl-meth-(z)-ylidene]-2-thioxo-thiazolidin-4-one
CID 11666231
(5Z)-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17129569
(5Z)-5-[(2-chloroquinolin-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18669003
(z)-5-((2-Chloroquinolin-3-yl)methylene)-2-thioxothiazolidin-4-one
CID 52103428
(5Z)-5-[(2-chloro-5,8-dimethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90682396
2-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6226357
{(5Z)-5-[(2-chloro-6-methylquinolin-3-yl)methylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
CID 6226603
3-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6237173
3-[(5Z)-5-[(2-chloro-6-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6237425
(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 8271708
(5Z)-5-[(2-chloro-7-methylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 8271712
(5Z)-5-[(2-Chloro-6-methylquinolin-3-YL)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 39973901

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-chloro-6,8-dimethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-chloro-6,8-dimethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 90682395) is (5Z)-5-[(2-chloro-6,8-dimethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-chloro-6,8-dimethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-chloro-6,8-dimethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(C)c2nc(Cl)c(/C=C3\SC(=S)NC3=O)cc2c1.
What is the InChIKey of (5Z)-5-[(2-chloro-6,8-dimethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OJUHUWVQAPMTTC-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H11ClN2OS2/c1-7-3-8(2)12-9(4-7)5-10(13(16)17-12)6-11-14(19)18-15(20)21-11/h3-6H,1-2H3,(H,18,19,20)/b11-6-.
What are the key properties of (5Z)-5-[(2-chloro-6,8-dimethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(2-chloro-6,8-dimethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 334.85 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-chloro-6,8-dimethylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 90682395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).