(2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid

C19H18N2O4S3 — CID 41064444

IUPAC(2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc2nc(/C=C3/SC(=S)N([C@H](CCSC)C(=O)O)C3=O)ccc2c1
InChIInChI=1S/C19H18N2O4S3/c1-25-13-5-6-14-11(9-13)3-4-12(20-14)10-16-17(22)21(19(26)28-16)15(18(23)24)7-8-27-2/h3-6,9-10,15H,7-8H2,1-2H3,(H,23,24)/b16-10+/t15-/m1/s1
InChIKeyCTPGXBJABVXWLA-VGVSSDJJSA-N
MW434.56 g/mol
LogP3.65
Rot. Bonds7

About (2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid

(2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid (PubChem CID 41064444) has the molecular formula C19H18N2O4S3 and a molecular weight of 434.56 g/mol. Its IUPAC name is (2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
PubChem CID41064444
Molecular FormulaC19H18N2O4S3
Molecular Weight434.56 g/mol
Exact Mass434.04
IUPAC Name(2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc2nc(/C=C3/SC(=S)N([C@H](CCSC)C(=O)O)C3=O)ccc2c1
InChIInChI=1S/C19H18N2O4S3/c1-25-13-5-6-14-11(9-13)3-4-12(20-14)10-16-17(22)21(19(26)28-16)15(18(23)24)7-8-27-2/h3-6,9-10,15H,7-8H2,1-2H3,(H,23,24)/b16-10+/t15-/m1/s1
InChIKeyCTPGXBJABVXWLA-VGVSSDJJSA-N
XLogP3.65
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze (2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 40900813
2-[(5Z)-5-[(8-ethoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 50739937
(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 9337660
2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 6245818
4-methylsulfanyl-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]butanoic acid
CID 3755696
(2S)-4-methylsulfanyl-2-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 9153538
(2R)-2-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 7657613
(5Z)-3-benzyl-5-[(6-methoxyquinolin-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46859336
(5Z)-5-[(6-methoxyquinolin-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46924360
2-[4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 4898160
(2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 41090951
5-amino-2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
CID 18841607

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid (CID 41064444) is (2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid is COc1ccc2nc(/C=C3/SC(=S)N([C@H](CCSC)C(=O)O)C3=O)ccc2c1.
What is the InChIKey of (2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid?
The InChIKey is CTPGXBJABVXWLA-VGVSSDJJSA-N. The full InChI is InChI=1S/C19H18N2O4S3/c1-25-13-5-6-14-11(9-13)3-4-12(20-14)10-16-17(22)21(19(26)28-16)15(18(23)24)7-8-27-2/h3-6,9-10,15H,7-8H2,1-2H3,(H,23,24)/b16-10+/t15-/m1/s1.
What are the key properties of (2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid?
(2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid has a molecular weight of 434.56 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 41064444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).