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

C17H13N3O5S2 — CID 50739884

IUPAC2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)/C(=C/c2cnc3ccccc3n2)SC1=S
InChIInChI=1S/C17H13N3O5S2/c21-14(22)6-5-12(16(24)25)20-15(23)13(27-17(20)26)7-9-8-18-10-3-1-2-4-11(10)19-9/h1-4,7-8,12H,5-6H2,(H,21,22)(H,24,25)/b13-7-
InChIKeyBPGMNBSEEWUCRM-QPEQYQDCSA-N
MW403.44 g/mol
LogP2.15
Rot. Bonds6

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

2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (PubChem CID 50739884) has the molecular formula C17H13N3O5S2 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
PubChem CID50739884
Molecular FormulaC17H13N3O5S2
Molecular Weight403.44 g/mol
Exact Mass403.03
IUPAC Name2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)/C(=C/c2cnc3ccccc3n2)SC1=S
InChIInChI=1S/C17H13N3O5S2/c21-14(22)6-5-12(16(24)25)20-15(23)13(27-17(20)26)7-9-8-18-10-3-1-2-4-11(10)19-9/h1-4,7-8,12H,5-6H2,(H,21,22)(H,24,25)/b13-7-
InChIKeyBPGMNBSEEWUCRM-QPEQYQDCSA-N
XLogP2.15
TPSA120.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 50739965
(2S)-2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 94545441
4-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6226192
2-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 45136493
2-[5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 71947122
(2R)-2-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 94545293
2-[(5Z)-5-[(8-chloroquinolin-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 50739842
2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 3519102
5-amino-5-oxo-2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 18841682
2-[4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 4898160
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 6206410
2-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 43861365

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The IUPAC name of 2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid (CID 50739884) is 2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is O=C(O)CCC(C(=O)O)N1C(=O)/C(=C/c2cnc3ccccc3n2)SC1=S.
What is the InChIKey of 2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
The InChIKey is BPGMNBSEEWUCRM-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H13N3O5S2/c21-14(22)6-5-12(16(24)25)20-15(23)13(27-17(20)26)7-9-8-18-10-3-1-2-4-11(10)19-9/h1-4,7-8,12H,5-6H2,(H,21,22)(H,24,25)/b13-7-.
What are the key properties of 2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid?
2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid has a molecular weight of 403.44 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is sourced from PubChem (CID 50739884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).