1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]phenyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid

C21H21N5O3S2 — CID 20615734

IUPAC1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]phenyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid
SMILESO=C(O)C1CC=CCN1c1cccc(OCNc2cccc(-n3c(=S)[nH][nH]c3=S)c2)c1
InChIInChI=1S/C21H21N5O3S2/c27-19(28)18-9-1-2-10-25(18)15-6-4-8-17(12-15)29-13-22-14-5-3-7-16(11-14)26-20(30)23-24-21(26)31/h1-8,11-12,18,22H,9-10,13H2,(H,23,30)(H,24,31)(H,27,28)
InChIKeyTZESFAHXGIZYRD-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.26
Rot. Bonds7

About 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]phenyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid

1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]phenyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid (PubChem CID 20615734) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]phenyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]phenyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid
PubChem CID20615734
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]phenyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid
SMILESO=C(O)C1CC=CCN1c1cccc(OCNc2cccc(-n3c(=S)[nH][nH]c3=S)c2)c1
InChIInChI=1S/C21H21N5O3S2/c27-19(28)18-9-1-2-10-25(18)15-6-4-8-17(12-15)29-13-22-14-5-3-7-16(11-14)26-20(30)23-24-21(26)31/h1-8,11-12,18,22H,9-10,13H2,(H,23,30)(H,24,31)(H,27,28)
InChIKeyTZESFAHXGIZYRD-UHFFFAOYSA-N
XLogP4.26
TPSA98.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[3-[[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 58789646
1-benzyl-6-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-3-hydroxy-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 20615743
2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid
CID 20618540
CID 59112620
CID 59112620
2-[3-[[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]methoxy]anilino]propanoic acid
CID 20818346
1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoylamino]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 20618415
4-[3-(cyclopropylamino)phenyl]-1,2,4-triazolidine-3,5-dithione
CID 70967773
4-[3-[[3-(2-carboxy-5-methyl-3,4-dihydro-2H-pyridin-1-yl)phenoxy]methylamino]phenyl]-5-methyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate
CID 59837182
6-[3-[[3-(3-hydroxypiperidin-1-yl)phenoxy]methylamino]anilino]-1H-pyrimidine-2,4-dithione
CID 90971071
sodium 1-benzyl-6-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]methoxy]-3,4-dihydro-2H-quinoline-2-carboxylate
CID 20615744
2-[3-[[4-[(4-phenylpyridin-1-ium-1-yl)methyl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 58850937
2-[3-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-N-formylanilino]anilino]propanoic acid
CID 89049927

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]phenyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The IUPAC name of 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]phenyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid (CID 20615734) is 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]phenyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]phenyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The canonical SMILES for 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]phenyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid is O=C(O)C1CC=CCN1c1cccc(OCNc2cccc(-n3c(=S)[nH][nH]c3=S)c2)c1.
What is the InChIKey of 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]phenyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The InChIKey is TZESFAHXGIZYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c27-19(28)18-9-1-2-10-25(18)15-6-4-8-17(12-15)29-13-22-14-5-3-7-16(11-14)26-20(30)23-24-21(26)31/h1-8,11-12,18,22H,9-10,13H2,(H,23,30)(H,24,31)(H,27,28).
What are the key properties of 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]phenyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid?
1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]phenyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid has a molecular weight of 455.57 g/mol, XLogP of 4.26, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]phenyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid is sourced from PubChem (CID 20615734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).