(2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C18H16N2O3S3 — CID 41090951

IUPAC(2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCSCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2cccc3cccnc23)SC1=S
InChIInChI=1S/C18H16N2O3S3/c1-25-9-7-13(17(22)23)20-16(21)14(26-18(20)24)10-12-5-2-4-11-6-3-8-19-15(11)12/h2-6,8,10,13H,7,9H2,1H3,(H,22,23)/b14-10-/t13-/m0/s1
InChIKeyMYAFUDZOIRCCLI-ODUNQGDFSA-N
MW404.54 g/mol
LogP3.64
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

(2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 41090951) has the molecular formula C18H16N2O3S3 and a molecular weight of 404.54 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID41090951
Molecular FormulaC18H16N2O3S3
Molecular Weight404.54 g/mol
Exact Mass404.03
IUPAC Name(2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCSCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2cccc3cccnc23)SC1=S
InChIInChI=1S/C18H16N2O3S3/c1-25-9-7-13(17(22)23)20-16(21)14(26-18(20)24)10-12-5-2-4-11-6-3-8-19-15(11)12/h2-6,8,10,13H,7,9H2,1H3,(H,22,23)/b14-10-/t13-/m0/s1
InChIKeyMYAFUDZOIRCCLI-ODUNQGDFSA-N
XLogP3.64
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2S)-4-methylsulfanyl-2-[(5E)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 9153538
2-[(5Z)-5-[(8-ethoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 50739937
2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 6245818
(2R)-4-methylsulfanyl-2-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 9337585
2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4893950
2-[(5Z)-5-[[3-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 43861324
(2R)-2-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 7657613
2-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 43861323
(2S)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 9337660
(2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 41064444
(2S)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
CID 9153620
(2R)-2-[(5E)-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
CID 9153394

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 41090951) is (2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CSCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2cccc3cccnc23)SC1=S.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is MYAFUDZOIRCCLI-ODUNQGDFSA-N. The full InChI is InChI=1S/C18H16N2O3S3/c1-25-9-7-13(17(22)23)20-16(21)14(26-18(20)24)10-12-5-2-4-11-6-3-8-19-15(11)12/h2-6,8,10,13H,7,9H2,1H3,(H,22,23)/b14-10-/t13-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
(2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 404.54 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 41090951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).