6-[(5Z)-5-[[6-(4-amino-3-fluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C21H20FN3O3S2 — CID 58644404

IUPAC6-[(5Z)-5-[[6-(4-amino-3-fluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESNc1ccc(-c2cccc(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)n2)cc1F
InChIInChI=1S/C21H20FN3O3S2/c22-15-11-13(8-9-16(15)23)17-6-4-5-14(24-17)12-18-20(28)25(21(29)30-18)10-3-1-2-7-19(26)27/h4-6,8-9,11-12H,1-3,7,10,23H2,(H,26,27)/b18-12-
InChIKeyCUGGSCREOBXGEG-PDGQHHTCSA-N
MW445.54 g/mol
LogP4.32
Rot. Bonds8

About 6-[(5Z)-5-[[6-(4-amino-3-fluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5Z)-5-[[6-(4-amino-3-fluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 58644404) has the molecular formula C21H20FN3O3S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 6-[(5Z)-5-[[6-(4-amino-3-fluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(5Z)-5-[[6-(4-amino-3-fluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
PubChem CID58644404
Molecular FormulaC21H20FN3O3S2
Molecular Weight445.54 g/mol
Exact Mass445.09
IUPAC Name6-[(5Z)-5-[[6-(4-amino-3-fluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESNc1ccc(-c2cccc(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)n2)cc1F
InChIInChI=1S/C21H20FN3O3S2/c22-15-11-13(8-9-16(15)23)17-6-4-5-14(24-17)12-18-20(28)25(21(29)30-18)10-3-1-2-7-19(26)27/h4-6,8-9,11-12H,1-3,7,10,23H2,(H,26,27)/b18-12-
InChIKeyCUGGSCREOBXGEG-PDGQHHTCSA-N
XLogP4.32
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[5-[[6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 136654306
6-[(5Z)-4-oxo-5-[(6-pyridin-3-yl-2-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642512
11-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514938
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2788534
6-[4-oxo-2-sulfanylidene-5-[[4-(3,4,5-trifluorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid
CID 72980901
6-[(5Z)-4-oxo-5-[(3-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642096
11-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 6136950
6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoic acid
CID 2861318
4-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6236618
6-[(5Z)-5-[[6-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642656
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

Frequently Asked Questions

What is the IUPAC name of 6-[(5Z)-5-[[6-(4-amino-3-fluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The IUPAC name of 6-[(5Z)-5-[[6-(4-amino-3-fluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 58644404) is 6-[(5Z)-5-[[6-(4-amino-3-fluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.
What is the SMILES notation for 6-[(5Z)-5-[[6-(4-amino-3-fluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The canonical SMILES for 6-[(5Z)-5-[[6-(4-amino-3-fluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is Nc1ccc(-c2cccc(/C=C3\SC(=S)N(CCCCCC(=O)O)C3=O)n2)cc1F.
What is the InChIKey of 6-[(5Z)-5-[[6-(4-amino-3-fluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The InChIKey is CUGGSCREOBXGEG-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H20FN3O3S2/c22-15-11-13(8-9-16(15)23)17-6-4-5-14(24-17)12-18-20(28)25(21(29)30-18)10-3-1-2-7-19(26)27/h4-6,8-9,11-12H,1-3,7,10,23H2,(H,26,27)/b18-12-.
What are the key properties of 6-[(5Z)-5-[[6-(4-amino-3-fluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
6-[(5Z)-5-[[6-(4-amino-3-fluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 445.54 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5Z)-5-[[6-(4-amino-3-fluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 58644404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).