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

C16H12N2O3S2 — CID 6222108

IUPAC3-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C/c2ccc3ccccc3n2)SC1=S
InChIInChI=1S/C16H12N2O3S2/c19-14(20)7-8-18-15(21)13(23-16(18)22)9-11-6-5-10-3-1-2-4-12(10)17-11/h1-6,9H,7-8H2,(H,19,20)/b13-9-
InChIKeyOTPZUEVLPDCWLU-LCYFTJDESA-N
MW344.42 g/mol
LogP2.91
Rot. Bonds4

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

3-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 6222108) has the molecular formula C16H12N2O3S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID6222108
Molecular FormulaC16H12N2O3S2
Molecular Weight344.42 g/mol
Exact Mass344.03
IUPAC Name3-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C/c2ccc3ccccc3n2)SC1=S
InChIInChI=1S/C16H12N2O3S2/c19-14(20)7-8-18-15(21)13(23-16(18)22)9-11-6-5-10-3-1-2-4-12(10)17-11/h1-6,9H,7-8H2,(H,19,20)/b13-9-
InChIKeyOTPZUEVLPDCWLU-LCYFTJDESA-N
XLogP2.91
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.91
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

2-[(5Z)-5-[(2-methylquinolin-6-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 24797146
(E)-4-(1,3-dihydropyrrolo[3,4-b]quinolin-2-yl)-4-oxobut-2-enoic acid
CID 5382461
(5Z)-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17129569
1-[(E)-3-quinolin-2-ylprop-2-enoyl]-2,3-dihydropyridin-6-one
CID 145976866
5-(Acridin-9-ylmethylidene)-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 70688085
3-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 19198543
2-[4-Oxo-5-(2-quinolylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 5943467
(Z)-2-(4-oxo-5-(quinolin-4-ylmethylene)-2-thioxothiazolidin-3-yl)acetic acid
CID 5947072
3-Acridin-9-ylmethyl-thiazolidine-2,4-dione
CID 71554911
2-[(5Z)-2,4-dioxo-5-(quinolin-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
CID 142450743
2-[(5Z)-5-[(2-chloro-8-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6226357
3-[(5Z)-5-[(2-chloro-7-methylquinolin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6226438

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 6222108) is 3-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C/c2ccc3ccccc3n2)SC1=S.
What is the InChIKey of 3-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is OTPZUEVLPDCWLU-LCYFTJDESA-N. The full InChI is InChI=1S/C16H12N2O3S2/c19-14(20)7-8-18-15(21)13(23-16(18)22)9-11-6-5-10-3-1-2-4-12(10)17-11/h1-6,9H,7-8H2,(H,19,20)/b13-9-.
What are the key properties of 3-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 344.42 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 6222108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).