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

C26H25N5O4S2 — CID 20615743

IUPAC1-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
SMILESO=C(O)C1C(O)Cc2cc(OCNc3cccc(-n4c(=S)[nH][nH]c4=S)c3)ccc2N1Cc1ccccc1
InChIInChI=1S/C26H25N5O4S2/c32-22-12-17-11-20(9-10-21(17)30(23(22)24(33)34)14-16-5-2-1-3-6-16)35-15-27-18-7-4-8-19(13-18)31-25(36)28-29-26(31)37/h1-11,13,22-23,27,32H,12,14-15H2,(H,28,36)(H,29,37)(H,33,34)
InChIKeyVIDGKAVHPLYPGJ-UHFFFAOYSA-N
MW535.65 g/mol
LogP4.42
Rot. Bonds8

About 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

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 (PubChem CID 20615743) has the molecular formula C26H25N5O4S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID20615743
Molecular FormulaC26H25N5O4S2
Molecular Weight535.65 g/mol
Exact Mass535.13
IUPAC Name1-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
SMILESO=C(O)C1C(O)Cc2cc(OCNc3cccc(-n4c(=S)[nH][nH]c4=S)c3)ccc2N1Cc1ccccc1
InChIInChI=1S/C26H25N5O4S2/c32-22-12-17-11-20(9-10-21(17)30(23(22)24(33)34)14-16-5-2-1-3-6-16)35-15-27-18-7-4-8-19(13-18)31-25(36)28-29-26(31)37/h1-11,13,22-23,27,32H,12,14-15H2,(H,28,36)(H,29,37)(H,33,34)
InChIKeyVIDGKAVHPLYPGJ-UHFFFAOYSA-N
XLogP4.42
TPSA118.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C1C(O)Cc2cc(OCNc3cccc(-n4c(=S)[nH][nH]c4=S)c3)ccc2N1Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is VIDGKAVHPLYPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S2/c32-22-12-17-11-20(9-10-21(17)30(23(22)24(33)34)14-16-5-2-1-3-6-16)35-15-27-18-7-4-8-19(13-18)31-25(36)28-29-26(31)37/h1-11,13,22-23,27,32H,12,14-15H2,(H,28,36)(H,29,37)(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 535.65 g/mol, XLogP of 4.42, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20615743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).