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

C21H16N2O2S2 — CID 46859336

IUPAC(5Z)-3-benzyl-5-[(6-methoxyquinolin-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc2nc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)ccc2c1
InChIInChI=1S/C21H16N2O2S2/c1-25-17-9-10-18-15(11-17)7-8-16(22-18)12-19-20(24)23(21(26)27-19)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3/b19-12-
InChIKeyVBCPNPFWTJVVQZ-UNOMPAQXSA-N
MW392.51 g/mol
LogP4.64
Rot. Bonds4

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

(5Z)-3-benzyl-5-[(6-methoxyquinolin-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 46859336) has the molecular formula C21H16N2O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(6-methoxyquinolin-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[(6-methoxyquinolin-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID46859336
Molecular FormulaC21H16N2O2S2
Molecular Weight392.51 g/mol
Exact Mass392.07
IUPAC Name(5Z)-3-benzyl-5-[(6-methoxyquinolin-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc2nc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)ccc2c1
InChIInChI=1S/C21H16N2O2S2/c1-25-17-9-10-18-15(11-17)7-8-16(22-18)12-19-20(24)23(21(26)27-19)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3/b19-12-
InChIKeyVBCPNPFWTJVVQZ-UNOMPAQXSA-N
XLogP4.64
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
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

(5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46924360
(2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 40900813
3-benzyl-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2916113
5-[(2-fluorophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331931
2-[(5E)-5-[(4-chloro-6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 17129594
3-benzyl-5-[[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891392
(2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 41064444
(5E)-3-[(4-methoxyphenyl)methyl]-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2178293
5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1329879
(5Z)-3-benzyl-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6192580
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34552190
(5Z)-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 126142934

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[(6-methoxyquinolin-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-5-[(6-methoxyquinolin-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 46859336) is (5Z)-3-benzyl-5-[(6-methoxyquinolin-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-5-[(6-methoxyquinolin-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-5-[(6-methoxyquinolin-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc2nc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)ccc2c1.
What is the InChIKey of (5Z)-3-benzyl-5-[(6-methoxyquinolin-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VBCPNPFWTJVVQZ-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H16N2O2S2/c1-25-17-9-10-18-15(11-17)7-8-16(22-18)12-19-20(24)23(21(26)27-19)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3/b19-12-.
What are the key properties of (5Z)-3-benzyl-5-[(6-methoxyquinolin-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-5-[(6-methoxyquinolin-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 392.51 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[(6-methoxyquinolin-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 46859336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).