2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid

C18H17N5O3S2 — CID 89049927

IUPAC2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid
SMILESCC(Nc1cccc(N(C=O)c2cccc(-n3c(=S)[nH][nH]c3=S)c2)c1)C(=O)O
InChIInChI=1S/C18H17N5O3S2/c1-11(16(25)26)19-12-4-2-5-13(8-12)22(10-24)14-6-3-7-15(9-14)23-17(27)20-21-18(23)28/h2-11,19H,1H3,(H,20,27)(H,21,28)(H,25,26)
InChIKeyDJUUKLMINVNANL-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.77
Rot. Bonds7

About 2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid

2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid (PubChem CID 89049927) has the molecular formula C18H17N5O3S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid.

Molecular Properties

Compound Name2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid
PubChem CID89049927
Molecular FormulaC18H17N5O3S2
Molecular Weight415.50 g/mol
Exact Mass415.08
IUPAC Name2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid
SMILESCC(Nc1cccc(N(C=O)c2cccc(-n3c(=S)[nH][nH]c3=S)c2)c1)C(=O)O
InChIInChI=1S/C18H17N5O3S2/c1-11(16(25)26)19-12-4-2-5-13(8-12)22(10-24)14-6-3-7-15(9-14)23-17(27)20-21-18(23)28/h2-11,19H,1H3,(H,20,27)(H,21,28)(H,25,26)
InChIKeyDJUUKLMINVNANL-UHFFFAOYSA-N
XLogP3.77
TPSA106.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid?
The IUPAC name of 2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid (CID 89049927) is 2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid.
What is the SMILES notation for 2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid?
The canonical SMILES for 2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid is CC(Nc1cccc(N(C=O)c2cccc(-n3c(=S)[nH][nH]c3=S)c2)c1)C(=O)O.
What is the InChIKey of 2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid?
The InChIKey is DJUUKLMINVNANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S2/c1-11(16(25)26)19-12-4-2-5-13(8-12)22(10-24)14-6-3-7-15(9-14)23-17(27)20-21-18(23)28/h2-11,19H,1H3,(H,20,27)(H,21,28)(H,25,26).
What are the key properties of 2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid?
2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid has a molecular weight of 415.50 g/mol, XLogP of 3.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid is sourced from PubChem (CID 89049927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).