4-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C16H13N3O3S2 — CID 6237434

IUPAC4-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)/C(=C/c2ccc3nccnc3c2)SC1=S
InChIInChI=1S/C16H13N3O3S2/c20-14(21)2-1-7-19-15(22)13(24-16(19)23)9-10-3-4-11-12(8-10)18-6-5-17-11/h3-6,8-9H,1-2,7H2,(H,20,21)/b13-9-
InChIKeyTVGGMWWAMQXRSI-LCYFTJDESA-N
MW359.43 g/mol
LogP2.70
Rot. Bonds5

About 4-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 6237434) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID6237434
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC Name4-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)/C(=C/c2ccc3nccnc3c2)SC1=S
InChIInChI=1S/C16H13N3O3S2/c20-14(21)2-1-7-19-15(22)13(24-16(19)23)9-10-3-4-11-12(8-10)18-6-5-17-11/h3-6,8-9H,1-2,7H2,(H,20,21)/b13-9-
InChIKeyTVGGMWWAMQXRSI-LCYFTJDESA-N
XLogP2.70
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.70
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

4-[5-[(6-chloro-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654902
4-[(5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 52778949
4-[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 14461601
4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654898
4-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6206726
4-[(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2688909
4-[5-[(4-imidazol-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655400
4-[5-[[4-[4-(carboxymethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655153
6-[(5Z)-4-oxo-5-[(3-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642096
10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429187
11-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514994
4-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6226192

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 6237434) is 4-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)/C(=C/c2ccc3nccnc3c2)SC1=S.
What is the InChIKey of 4-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is TVGGMWWAMQXRSI-LCYFTJDESA-N. The full InChI is InChI=1S/C16H13N3O3S2/c20-14(21)2-1-7-19-15(22)13(24-16(19)23)9-10-3-4-11-12(8-10)18-6-5-17-11/h3-6,8-9H,1-2,7H2,(H,20,21)/b13-9-.
What are the key properties of 4-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 359.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 6237434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).