(2R)-2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

C21H14N2O3S2 — CID 40900962

IUPAC(2R)-2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
SMILESO=C(O)[C@@H](c1ccccc1)N1C(=O)/C(=C/c2ccnc3ccccc23)SC1=S
InChIInChI=1S/C21H14N2O3S2/c24-19-17(12-14-10-11-22-16-9-5-4-8-15(14)16)28-21(27)23(19)18(20(25)26)13-6-2-1-3-7-13/h1-12,18H,(H,25,26)/b17-12-/t18-/m1/s1
InChIKeyYIZOAKZMFHIEIK-XUDLPTGHSA-N
MW406.49 g/mol
LogP4.26
Rot. Bonds4

About (2R)-2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

(2R)-2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 40900962) has the molecular formula C21H14N2O3S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (2R)-2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
PubChem CID40900962
Molecular FormulaC21H14N2O3S2
Molecular Weight406.49 g/mol
Exact Mass406.04
IUPAC Name(2R)-2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
SMILESO=C(O)[C@@H](c1ccccc1)N1C(=O)/C(=C/c2ccnc3ccccc23)SC1=S
InChIInChI=1S/C21H14N2O3S2/c24-19-17(12-14-10-11-22-16-9-5-4-8-15(14)16)28-21(27)23(19)18(20(25)26)13-6-2-1-3-7-13/h1-12,18H,(H,25,26)/b17-12-/t18-/m1/s1
InChIKeyYIZOAKZMFHIEIK-XUDLPTGHSA-N
XLogP4.26
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
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

3-methyl-2-[4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 71965427
(2S)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 7264994
(2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 1391072
(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-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 2867373
2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 3252670
2-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197590
2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4762003
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4762030
2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197741
2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197743
2-[(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 6516302

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 40900962) is (2R)-2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is O=C(O)[C@@H](c1ccccc1)N1C(=O)/C(=C/c2ccnc3ccccc23)SC1=S.
What is the InChIKey of (2R)-2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The InChIKey is YIZOAKZMFHIEIK-XUDLPTGHSA-N. The full InChI is InChI=1S/C21H14N2O3S2/c24-19-17(12-14-10-11-22-16-9-5-4-8-15(14)16)28-21(27)23(19)18(20(25)26)13-6-2-1-3-7-13/h1-12,18H,(H,25,26)/b17-12-/t18-/m1/s1.
What are the key properties of (2R)-2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
(2R)-2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 406.49 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5Z)-4-oxo-5-(quinolin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 40900962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).