3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid

C25H22N2O4S2 — CID 16630498

IUPAC3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCCN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)SC1=S
InChIInChI=1S/C25H22N2O4S2/c28-22(26-12-11-23(29)30)10-5-13-27-24(31)21(33-25(27)32)15-20-18-8-3-1-6-16(18)14-17-7-2-4-9-19(17)20/h1-4,6-9,14-15H,5,10-13H2,(H,26,28)(H,29,30)/b21-15-
InChIKeyVCZQEXDAOZXBNY-QNGOZBTKSA-N
MW478.60 g/mol
LogP4.57
Rot. Bonds8

About 3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid

3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid (PubChem CID 16630498) has the molecular formula C25H22N2O4S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
PubChem CID16630498
Molecular FormulaC25H22N2O4S2
Molecular Weight478.60 g/mol
Exact Mass478.10
IUPAC Name3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCCN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)SC1=S
InChIInChI=1S/C25H22N2O4S2/c28-22(26-12-11-23(29)30)10-5-13-27-24(31)21(33-25(27)32)15-20-18-8-3-1-6-16(18)14-17-7-2-4-9-19(17)20/h1-4,6-9,14-15H,5,10-13H2,(H,26,28)(H,29,30)/b21-15-
InChIKeyVCZQEXDAOZXBNY-QNGOZBTKSA-N
XLogP4.57
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
CID 16630529
2-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2844176
6-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
CID 16632358
3-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid
CID 16630489
4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1363955
4-[3-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 16629814
6-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide
CID 16631224
3-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6207414
6-[4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
CID 16630517
2-[[2-[(5Z)-5-(anthracen-9-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16632296
11-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 6136950
6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-butylhexanamide
CID 6383337

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid?
The IUPAC name of 3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid (CID 16630498) is 3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid.
What is the SMILES notation for 3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid?
The canonical SMILES for 3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid is O=C(O)CCNC(=O)CCCN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)SC1=S.
What is the InChIKey of 3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid?
The InChIKey is VCZQEXDAOZXBNY-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H22N2O4S2/c28-22(26-12-11-23(29)30)10-5-13-27-24(31)21(33-25(27)32)15-20-18-8-3-1-6-16(18)14-17-7-2-4-9-19(17)20/h1-4,6-9,14-15H,5,10-13H2,(H,26,28)(H,29,30)/b21-15-.
What are the key properties of 3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid?
3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid has a molecular weight of 478.60 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]propanoic acid is sourced from PubChem (CID 16630498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).