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

C21H15N3O3S2 — CID 94545441

IUPAC(2S)-2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cnc3ccccc3n2)SC1=S
InChIInChI=1S/C21H15N3O3S2/c25-19-18(11-14-12-22-15-8-4-5-9-16(15)23-14)29-21(28)24(19)17(20(26)27)10-13-6-2-1-3-7-13/h1-9,11-12,17H,10H2,(H,26,27)/b18-11-/t17-/m0/s1
InChIKeyQSCFCDMEZDKZBI-PBXDPIQXSA-N
MW421.50 g/mol
LogP3.53
Rot. Bonds5

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

(2S)-2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 94545441) has the molecular formula C21H15N3O3S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2S)-2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
PubChem CID94545441
Molecular FormulaC21H15N3O3S2
Molecular Weight421.50 g/mol
Exact Mass421.06
IUPAC Name(2S)-2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cnc3ccccc3n2)SC1=S
InChIInChI=1S/C21H15N3O3S2/c25-19-18(11-14-12-22-15-8-4-5-9-16(15)23-14)29-21(28)24(19)17(20(26)27)10-13-6-2-1-3-7-13/h1-9,11-12,17H,10H2,(H,26,27)/b18-11-/t17-/m0/s1
InChIKeyQSCFCDMEZDKZBI-PBXDPIQXSA-N
XLogP3.53
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.53
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

2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 50739965
2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 50739884
2-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 43861149
(2S)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 7656773
4-[(E)-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6004346
2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 5340837
2-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 43861154
2-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 6206419
4-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6226192
2-[4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 4898160
2-[5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 4263996
2-[(5Z)-5-[[2-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 43861170

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 94545441) is (2S)-2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2cnc3ccccc3n2)SC1=S.
What is the InChIKey of (2S)-2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The InChIKey is QSCFCDMEZDKZBI-PBXDPIQXSA-N. The full InChI is InChI=1S/C21H15N3O3S2/c25-19-18(11-14-12-22-15-8-4-5-9-16(15)23-14)29-21(28)24(19)17(20(26)27)10-13-6-2-1-3-7-13/h1-9,11-12,17H,10H2,(H,26,27)/b18-11-/t17-/m0/s1.
What are the key properties of (2S)-2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
(2S)-2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 421.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 94545441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).