4-[5-[2-(1,3-benzoxazol-2-yl)-3-morpholin-4-ylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C21H21N3O5S2 — CID 72835598

IUPAC4-[5-[2-(1,3-benzoxazol-2-yl)-3-morpholin-4-ylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=CC(=CN2CCOCC2)c2nc3ccccc3o2)SC1=S
InChIInChI=1S/C21H21N3O5S2/c25-18(26)6-3-7-24-20(27)17(31-21(24)30)12-14(13-23-8-10-28-11-9-23)19-22-15-4-1-2-5-16(15)29-19/h1-2,4-5,12-13H,3,6-11H2,(H,25,26)
InChIKeyPHBARIUJSJOTRA-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.11
Rot. Bonds7

About 4-[5-[2-(1,3-benzoxazol-2-yl)-3-morpholin-4-ylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[2-(1,3-benzoxazol-2-yl)-3-morpholin-4-ylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72835598) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[5-[2-(1,3-benzoxazol-2-yl)-3-morpholin-4-ylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[2-(1,3-benzoxazol-2-yl)-3-morpholin-4-ylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID72835598
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Name4-[5-[2-(1,3-benzoxazol-2-yl)-3-morpholin-4-ylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=CC(=CN2CCOCC2)c2nc3ccccc3o2)SC1=S
InChIInChI=1S/C21H21N3O5S2/c25-18(26)6-3-7-24-20(27)17(31-21(24)30)12-14(13-23-8-10-28-11-9-23)19-22-15-4-1-2-5-16(15)29-19/h1-2,4-5,12-13H,3,6-11H2,(H,25,26)
InChIKeyPHBARIUJSJOTRA-UHFFFAOYSA-N
XLogP3.11
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(5E)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2035540
4-[(5Z)-4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6236618
4-[(5Z)-4-oxo-5-(quinoxalin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6226192
4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1363955
4-[5-[(9-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654533
3-[2-[3-(3-carboxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]acetyl]-2-nitrobenzoic acid
CID 72654419
(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6249735
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide
CID 6203316
6-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6997594
11-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 6136950
4-[5-[(3,5-diphenylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655309
4-[5-[(5-chlorofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654924

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(1,3-benzoxazol-2-yl)-3-morpholin-4-ylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-[2-(1,3-benzoxazol-2-yl)-3-morpholin-4-ylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72835598) is 4-[5-[2-(1,3-benzoxazol-2-yl)-3-morpholin-4-ylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-[2-(1,3-benzoxazol-2-yl)-3-morpholin-4-ylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-[2-(1,3-benzoxazol-2-yl)-3-morpholin-4-ylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=CC(=CN2CCOCC2)c2nc3ccccc3o2)SC1=S.
What is the InChIKey of 4-[5-[2-(1,3-benzoxazol-2-yl)-3-morpholin-4-ylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is PHBARIUJSJOTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c25-18(26)6-3-7-24-20(27)17(31-21(24)30)12-14(13-23-8-10-28-11-9-23)19-22-15-4-1-2-5-16(15)29-19/h1-2,4-5,12-13H,3,6-11H2,(H,25,26).
What are the key properties of 4-[5-[2-(1,3-benzoxazol-2-yl)-3-morpholin-4-ylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[5-[2-(1,3-benzoxazol-2-yl)-3-morpholin-4-ylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 459.55 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(1,3-benzoxazol-2-yl)-3-morpholin-4-ylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72835598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).