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

C22H16N2O4S2 — CID 40900813

IUPAC(2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
SMILESCOc1ccc2nc(/C=C3/SC(=S)N([C@@H](C(=O)O)c4ccccc4)C3=O)ccc2c1
InChIInChI=1S/C22H16N2O4S2/c1-28-16-9-10-17-14(11-16)7-8-15(23-17)12-18-20(25)24(22(29)30-18)19(21(26)27)13-5-3-2-4-6-13/h2-12,19H,1H3,(H,26,27)/b18-12+/t19-/m1/s1
InChIKeyNCLSXSRWTVUNMO-TVNWYLLRSA-N
MW436.51 g/mol
LogP4.27
Rot. Bonds5

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

(2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 40900813) has the molecular formula C22H16N2O4S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
PubChem CID40900813
Molecular FormulaC22H16N2O4S2
Molecular Weight436.51 g/mol
Exact Mass436.06
IUPAC Name(2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
SMILESCOc1ccc2nc(/C=C3/SC(=S)N([C@@H](C(=O)O)c4ccccc4)C3=O)ccc2c1
InChIInChI=1S/C22H16N2O4S2/c1-28-16-9-10-17-14(11-16)7-8-15(23-17)12-18-20(25)24(22(29)30-18)19(21(26)27)13-5-3-2-4-6-13/h2-12,19H,1H3,(H,26,27)/b18-12+/t19-/m1/s1
InChIKeyNCLSXSRWTVUNMO-TVNWYLLRSA-N
XLogP4.27
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.27
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

(2R)-2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 1389286
2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 3252670
(2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoic acid
CID 41064444
(2R)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 42365297
(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
2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 3957825
methyl 2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197767
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4762030
(2R)-2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 40900962
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 42365275

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]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 40900813) is (2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic 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]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is COc1ccc2nc(/C=C3/SC(=S)N([C@@H](C(=O)O)c4ccccc4)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]-2-phenylacetic acid?
The InChIKey is NCLSXSRWTVUNMO-TVNWYLLRSA-N. The full InChI is InChI=1S/C22H16N2O4S2/c1-28-16-9-10-17-14(11-16)7-8-15(23-17)12-18-20(25)24(22(29)30-18)19(21(26)27)13-5-3-2-4-6-13/h2-12,19H,1H3,(H,26,27)/b18-12+/t19-/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]-2-phenylacetic acid?
(2R)-2-[(5E)-5-[(6-methoxyquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 436.51 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-phenylacetic acid is sourced from PubChem (CID 40900813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).