2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C15H10N2O3S2 — CID 4893950

IUPAC2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=Cc2cccc3cccnc23)SC1=S
InChIInChI=1S/C15H10N2O3S2/c18-12(19)8-17-14(20)11(22-15(17)21)7-10-4-1-3-9-5-2-6-16-13(9)10/h1-7H,8H2,(H,18,19)
InChIKeyMLGRHRCYMBBGEM-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.52
Rot. Bonds3

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

2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 4893950) has the molecular formula C15H10N2O3S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID4893950
Molecular FormulaC15H10N2O3S2
Molecular Weight330.39 g/mol
Exact Mass330.01
IUPAC Name2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=Cc2cccc3cccnc23)SC1=S
InChIInChI=1S/C15H10N2O3S2/c18-12(19)8-17-14(20)11(22-15(17)21)7-10-4-1-3-9-5-2-6-16-13(9)10/h1-7H,8H2,(H,18,19)
InChIKeyMLGRHRCYMBBGEM-UHFFFAOYSA-N
XLogP2.52
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.52
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

(5E)-3-(3-methoxypropyl)-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 31263434
(2S)-4-methylsulfanyl-2-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 41090951
2-[5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2854137
2-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6999394
2-[(5E)-4-oxo-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1207548
2-hydroxy-4-[(5Z)-4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 50739693
2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 10070000
2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1250049
2-[(5E)-5-[(2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2174249
2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 14461582
2-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 9153000
4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1363955

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 4893950) is 2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)C(=Cc2cccc3cccnc23)SC1=S.
What is the InChIKey of 2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is MLGRHRCYMBBGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3S2/c18-12(19)8-17-14(20)11(22-15(17)21)7-10-4-1-3-9-5-2-6-16-13(9)10/h1-7H,8H2,(H,18,19).
What are the key properties of 2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 330.39 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 4893950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).