2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]iminomethoxy]-N-methylanilino]-3-hydroxy-4-oxopentanoic acid

C21H21N5O5S2 — CID 20618543

IUPAC2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]iminomethoxy]-N-methylanilino]-3-hydroxy-4-oxopentanoic acid
SMILESCC(=O)C(O)C(C(=O)O)N(C)c1cccc(O/C=N/c2cccc(-n3c(=S)[nH][nH]c3=S)c2)c1
InChIInChI=1S/C21H21N5O5S2/c1-12(27)18(28)17(19(29)30)25(2)14-6-4-8-16(10-14)31-11-22-13-5-3-7-15(9-13)26-20(32)23-24-21(26)33/h3-11,17-18,28H,1-2H3,(H,23,32)(H,24,33)(H,29,30)/b22-11+
InChIKeyAZRVYBNVDUPDTL-SSDVNMTOSA-N
MW487.56 g/mol
LogP3.17
Rot. Bonds9

About 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]iminomethoxy]-N-methylanilino]-3-hydroxy-4-oxopentanoic acid

2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]iminomethoxy]-N-methylanilino]-3-hydroxy-4-oxopentanoic acid (PubChem CID 20618543) has the molecular formula C21H21N5O5S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]iminomethoxy]-N-methylanilino]-3-hydroxy-4-oxopentanoic acid.

Molecular Properties

Compound Name2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]iminomethoxy]-N-methylanilino]-3-hydroxy-4-oxopentanoic acid
PubChem CID20618543
Molecular FormulaC21H21N5O5S2
Molecular Weight487.56 g/mol
Exact Mass487.10
IUPAC Name2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]iminomethoxy]-N-methylanilino]-3-hydroxy-4-oxopentanoic acid
SMILESCC(=O)C(O)C(C(=O)O)N(C)c1cccc(O/C=N/c2cccc(-n3c(=S)[nH][nH]c3=S)c2)c1
InChIInChI=1S/C21H21N5O5S2/c1-12(27)18(28)17(19(29)30)25(2)14-6-4-8-16(10-14)31-11-22-13-5-3-7-15(9-13)26-20(32)23-24-21(26)33/h3-11,17-18,28H,1-2H3,(H,23,32)(H,24,33)(H,29,30)/b22-11+
InChIKeyAZRVYBNVDUPDTL-SSDVNMTOSA-N
XLogP3.17
TPSA135.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]iminomethoxy]-N-methylanilino]-3-hydroxy-4-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]iminomethoxy]-N-methylanilino]-3-hydroxy-4-oxopentanoic acid?
The IUPAC name of 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]iminomethoxy]-N-methylanilino]-3-hydroxy-4-oxopentanoic acid (CID 20618543) is 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]iminomethoxy]-N-methylanilino]-3-hydroxy-4-oxopentanoic acid.
What is the SMILES notation for 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]iminomethoxy]-N-methylanilino]-3-hydroxy-4-oxopentanoic acid?
The canonical SMILES for 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]iminomethoxy]-N-methylanilino]-3-hydroxy-4-oxopentanoic acid is CC(=O)C(O)C(C(=O)O)N(C)c1cccc(O/C=N/c2cccc(-n3c(=S)[nH][nH]c3=S)c2)c1.
What is the InChIKey of 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]iminomethoxy]-N-methylanilino]-3-hydroxy-4-oxopentanoic acid?
The InChIKey is AZRVYBNVDUPDTL-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H21N5O5S2/c1-12(27)18(28)17(19(29)30)25(2)14-6-4-8-16(10-14)31-11-22-13-5-3-7-15(9-13)26-20(32)23-24-21(26)33/h3-11,17-18,28H,1-2H3,(H,23,32)(H,24,33)(H,29,30)/b22-11+.
What are the key properties of 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]iminomethoxy]-N-methylanilino]-3-hydroxy-4-oxopentanoic acid?
2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]iminomethoxy]-N-methylanilino]-3-hydroxy-4-oxopentanoic acid has a molecular weight of 487.56 g/mol, XLogP of 3.17, 9 rotatable bonds, 4 hydrogen bond donors, and 9 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]phenyl]iminomethoxy]-N-methylanilino]-3-hydroxy-4-oxopentanoic acid is sourced from PubChem (CID 20618543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).