3-[(5E)-5-but-2-enylidene-4-methylidene-1H-pyrrol-3-yl]-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]diazenyl]propanoic acid

C21H18Cl2N4O2S — CID 123233231

IUPAC3-[(5E)-5-but-2-enylidene-4-methylidene-1H-pyrrol-3-yl]-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]diazenyl]propanoic acid
SMILESC=c1c(CC(/N=N/c2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(=O)O)c[nH]/c1=C/C=CC
InChIInChI=1S/C21H18Cl2N4O2S/c1-3-4-5-17-12(2)14(10-24-17)9-18(20(28)29)26-27-21-25-19(11-30-21)13-6-7-15(22)16(23)8-13/h3-8,10-11,18,24H,2,9H2,1H3,(H,28,29)/b4-3?,17-5+,27-26+
InChIKeyZGIRONQDCLDLOI-HWSLYMLSSA-N
MW461.37 g/mol
LogP4.99
Rot. Bonds7

About 3-[(5E)-5-but-2-enylidene-4-methylidene-1H-pyrrol-3-yl]-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]diazenyl]propanoic acid

3-[(5E)-5-but-2-enylidene-4-methylidene-1H-pyrrol-3-yl]-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]diazenyl]propanoic acid (PubChem CID 123233231) has the molecular formula C21H18Cl2N4O2S and a molecular weight of 461.37 g/mol. Its IUPAC name is 3-[(5E)-5-but-2-enylidene-4-methylidene-1H-pyrrol-3-yl]-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]diazenyl]propanoic acid.

Molecular Properties

Compound Name3-[(5E)-5-but-2-enylidene-4-methylidene-1H-pyrrol-3-yl]-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]diazenyl]propanoic acid
PubChem CID123233231
Molecular FormulaC21H18Cl2N4O2S
Molecular Weight461.37 g/mol
Exact Mass460.05
IUPAC Name3-[(5E)-5-but-2-enylidene-4-methylidene-1H-pyrrol-3-yl]-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]diazenyl]propanoic acid
SMILESC=c1c(CC(/N=N/c2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(=O)O)c[nH]/c1=C/C=CC
InChIInChI=1S/C21H18Cl2N4O2S/c1-3-4-5-17-12(2)14(10-24-17)9-18(20(28)29)26-27-21-25-19(11-30-21)13-6-7-15(22)16(23)8-13/h3-8,10-11,18,24H,2,9H2,1H3,(H,28,29)/b4-3?,17-5+,27-26+
InChIKeyZGIRONQDCLDLOI-HWSLYMLSSA-N
XLogP4.99
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-but-2-enylidene-4-methylidene-1H-pyrrol-3-yl]-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]diazenyl]propanoic acid?
The IUPAC name of 3-[(5E)-5-but-2-enylidene-4-methylidene-1H-pyrrol-3-yl]-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]diazenyl]propanoic acid (CID 123233231) is 3-[(5E)-5-but-2-enylidene-4-methylidene-1H-pyrrol-3-yl]-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]diazenyl]propanoic acid.
What is the SMILES notation for 3-[(5E)-5-but-2-enylidene-4-methylidene-1H-pyrrol-3-yl]-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]diazenyl]propanoic acid?
The canonical SMILES for 3-[(5E)-5-but-2-enylidene-4-methylidene-1H-pyrrol-3-yl]-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]diazenyl]propanoic acid is C=c1c(CC(/N=N/c2nc(-c3ccc(Cl)c(Cl)c3)cs2)C(=O)O)c[nH]/c1=C/C=CC.
What is the InChIKey of 3-[(5E)-5-but-2-enylidene-4-methylidene-1H-pyrrol-3-yl]-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]diazenyl]propanoic acid?
The InChIKey is ZGIRONQDCLDLOI-HWSLYMLSSA-N. The full InChI is InChI=1S/C21H18Cl2N4O2S/c1-3-4-5-17-12(2)14(10-24-17)9-18(20(28)29)26-27-21-25-19(11-30-21)13-6-7-15(22)16(23)8-13/h3-8,10-11,18,24H,2,9H2,1H3,(H,28,29)/b4-3?,17-5+,27-26+.
What are the key properties of 3-[(5E)-5-but-2-enylidene-4-methylidene-1H-pyrrol-3-yl]-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]diazenyl]propanoic acid?
3-[(5E)-5-but-2-enylidene-4-methylidene-1H-pyrrol-3-yl]-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]diazenyl]propanoic acid has a molecular weight of 461.37 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-but-2-enylidene-4-methylidene-1H-pyrrol-3-yl]-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]diazenyl]propanoic acid is sourced from PubChem (CID 123233231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).