3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-4-methoxy-4-oxo-2-[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]butanoic acid

C21H20N8O4S3 — CID 58616731

IUPAC3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-4-methoxy-4-oxo-2-[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]butanoic acid
SMILESCOC(=O)C(Nc1cccc(-n2c(=S)[nH][nH]c2=S)c1)C(Nc1cccc(-n2cn[nH]c2=S)c1)C(=O)O
InChIInChI=1S/C21H20N8O4S3/c1-33-18(32)16(24-12-5-3-7-14(9-12)29-20(35)26-27-21(29)36)15(17(30)31)23-11-4-2-6-13(8-11)28-10-22-25-19(28)34/h2-10,15-16,23-24H,1H3,(H,25,34)(H,26,35)(H,27,36)(H,30,31)
InChIKeyJHDIFYJQHZFRQQ-UHFFFAOYSA-N
MW544.64 g/mol
LogP3.35
Rot. Bonds9

About 3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-4-methoxy-4-oxo-2-[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]butanoic acid

3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-4-methoxy-4-oxo-2-[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]butanoic acid (PubChem CID 58616731) has the molecular formula C21H20N8O4S3 and a molecular weight of 544.64 g/mol. Its IUPAC name is 3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-4-methoxy-4-oxo-2-[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]butanoic acid.

Molecular Properties

Compound Name3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-4-methoxy-4-oxo-2-[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]butanoic acid
PubChem CID58616731
Molecular FormulaC21H20N8O4S3
Molecular Weight544.64 g/mol
Exact Mass544.08
IUPAC Name3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-4-methoxy-4-oxo-2-[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]butanoic acid
SMILESCOC(=O)C(Nc1cccc(-n2c(=S)[nH][nH]c2=S)c1)C(Nc1cccc(-n2cn[nH]c2=S)c1)C(=O)O
InChIInChI=1S/C21H20N8O4S3/c1-33-18(32)16(24-12-5-3-7-14(9-12)29-20(35)26-27-21(29)36)15(17(30)31)23-11-4-2-6-13(8-11)28-10-22-25-19(28)34/h2-10,15-16,23-24H,1H3,(H,25,34)(H,26,35)(H,27,36)(H,30,31)
InChIKeyJHDIFYJQHZFRQQ-UHFFFAOYSA-N
XLogP3.35
TPSA157.78 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 53.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-4-methoxy-4-oxo-2-[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]butanoic acid?
The IUPAC name of 3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-4-methoxy-4-oxo-2-[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]butanoic acid (CID 58616731) is 3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-4-methoxy-4-oxo-2-[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]butanoic acid.
What is the SMILES notation for 3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-4-methoxy-4-oxo-2-[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]butanoic acid?
The canonical SMILES for 3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-4-methoxy-4-oxo-2-[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]butanoic acid is COC(=O)C(Nc1cccc(-n2c(=S)[nH][nH]c2=S)c1)C(Nc1cccc(-n2cn[nH]c2=S)c1)C(=O)O.
What is the InChIKey of 3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-4-methoxy-4-oxo-2-[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]butanoic acid?
The InChIKey is JHDIFYJQHZFRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O4S3/c1-33-18(32)16(24-12-5-3-7-14(9-12)29-20(35)26-27-21(29)36)15(17(30)31)23-11-4-2-6-13(8-11)28-10-22-25-19(28)34/h2-10,15-16,23-24H,1H3,(H,25,34)(H,26,35)(H,27,36)(H,30,31).
What are the key properties of 3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-4-methoxy-4-oxo-2-[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]butanoic acid?
3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-4-methoxy-4-oxo-2-[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]butanoic acid has a molecular weight of 544.64 g/mol, XLogP of 3.35, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-4-methoxy-4-oxo-2-[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]butanoic acid is sourced from PubChem (CID 58616731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).