6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-hydroxy-2,3-dihydrothiochromen-1-ium-6-yl]pyridine-2-carboxylic acid

C22H17N4O3S2+ — CID 143781209

IUPAC6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-hydroxy-2,3-dihydrothiochromen-1-ium-6-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CC[S+]3O)n1
InChIInChI=1S/C22H16N4O3S2/c27-21(28)18-6-3-5-15(23-18)13-8-9-20-14(12-13)16(10-11-31(20)29)25-26-22-24-17-4-1-2-7-19(17)30-22/h1-9,12,29H,10-11H2,(H-,24,26,27,28)/p+1/b25-16+
InChIKeyAGXIOEYBCAOHOO-PCLIKHOPSA-O
MW449.54 g/mol
LogP4.73
Rot. Bonds4

About 6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-hydroxy-2,3-dihydrothiochromen-1-ium-6-yl]pyridine-2-carboxylic acid

6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-hydroxy-2,3-dihydrothiochromen-1-ium-6-yl]pyridine-2-carboxylic acid (PubChem CID 143781209) has the molecular formula C22H17N4O3S2+ and a molecular weight of 449.54 g/mol. Its IUPAC name is 6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-hydroxy-2,3-dihydrothiochromen-1-ium-6-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-hydroxy-2,3-dihydrothiochromen-1-ium-6-yl]pyridine-2-carboxylic acid
PubChem CID143781209
Molecular FormulaC22H17N4O3S2+
Molecular Weight449.54 g/mol
Exact Mass449.07
IUPAC Name6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-hydroxy-2,3-dihydrothiochromen-1-ium-6-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CC[S+]3O)n1
InChIInChI=1S/C22H16N4O3S2/c27-21(28)18-6-3-5-15(23-18)13-8-9-20-14(12-13)16(10-11-31(20)29)25-26-22-24-17-4-1-2-7-19(17)30-22/h1-9,12,29H,10-11H2,(H-,24,26,27,28)/p+1/b25-16+
InChIKeyAGXIOEYBCAOHOO-PCLIKHOPSA-O
XLogP4.73
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-2-carboxylic acid
CID 71745695
6-[5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-2-carboxylic acid
CID 78167295
6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid
CID 73347485
6-[(1E)-1-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydroinden-4-yl]pyridine-2-carboxylic acid
CID 71747851
6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-sulfonic acid
CID 87464146
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid
CID 46842207
1,3-benzothiazol-2-ylhydrazine;2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-oxazole-4-carboxylic acid;methane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-oxazole-4-carboxylic acid
CID 172984273
N-[6-[8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-2-pyridinyl]-4-methylbenzenesulfonamide
CID 91368386
6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid
CID 78168402
2-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]-5-(methylamino)-1,3-thiazole-4-carboxylic acid
CID 146517921
6-(1,3-benzothiazol-2-ylcarbamoyl)pyridine-2-carboxylic acid
CID 43558353
(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one
CID 167483037

Frequently Asked Questions

What is the IUPAC name of 6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-hydroxy-2,3-dihydrothiochromen-1-ium-6-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-hydroxy-2,3-dihydrothiochromen-1-ium-6-yl]pyridine-2-carboxylic acid (CID 143781209) is 6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-hydroxy-2,3-dihydrothiochromen-1-ium-6-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-hydroxy-2,3-dihydrothiochromen-1-ium-6-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-hydroxy-2,3-dihydrothiochromen-1-ium-6-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CC[S+]3O)n1.
What is the InChIKey of 6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-hydroxy-2,3-dihydrothiochromen-1-ium-6-yl]pyridine-2-carboxylic acid?
The InChIKey is AGXIOEYBCAOHOO-PCLIKHOPSA-O. The full InChI is InChI=1S/C22H16N4O3S2/c27-21(28)18-6-3-5-15(23-18)13-8-9-20-14(12-13)16(10-11-31(20)29)25-26-22-24-17-4-1-2-7-19(17)30-22/h1-9,12,29H,10-11H2,(H-,24,26,27,28)/p+1/b25-16+.
What are the key properties of 6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-hydroxy-2,3-dihydrothiochromen-1-ium-6-yl]pyridine-2-carboxylic acid?
6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-hydroxy-2,3-dihydrothiochromen-1-ium-6-yl]pyridine-2-carboxylic acid has a molecular weight of 449.54 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-hydroxy-2,3-dihydrothiochromen-1-ium-6-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 143781209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).