1,3-benzothiazol-2-amine;4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;2-bromopyridine;methane;methyl 4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium

C69H68BrN13O4S4V — CID 159538856

IUPAC1,3-benzothiazol-2-amine;4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;2-bromopyridine;methane;methyl 4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium
SMILESBrc1ccccn1.C.C.C.C.COC(=O)c1ccc(CN(c2ccccn2)c2nc3ccccc3s2)cc1.Nc1nc2ccccc2s1.O=C(NO)c1ccc(CN(c2ccccn2)c2nc3ccccc3s2)cc1.[V].c1ccc(Nc2nc3ccccc3s2)nc1
InChIInChI=1S/C21H17N3O2S.C20H16N4O2S.C12H9N3S.C7H6N2S.C5H4BrN.4CH4.V/c1-26-20(25)16-11-9-15(10-12-16)14-24(19-8-4-5-13-22-19)21-23-17-6-2-3-7-18(17)27-21;25-19(23-26)15-10-8-14(9-11-15)13-24(18-7-3-4-12-21-18)20-22-16-5-1-2-6-17(16)27-20;1-2-6-10-9(5-1)14-12(16-10)15-11-7-3-4-8-13-11;8-7-9-5-3-1-2-4-6(5)10-7;6-5-3-1-2-4-7-5;;;;;/h2-13H,14H2,1H3;1-12,26H,13H2,(H,23,25);1-8H,(H,13,14,15);1-4H,(H2,8,9);1-4H;4*1H4;
InChIKeyMDYBKZJTEQWXOU-UHFFFAOYSA-N
MW1402.51 g/mol
LogP18.66
Rot. Bonds12

About 1,3-benzothiazol-2-amine;4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;2-bromopyridine;methane;methyl 4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium

1,3-benzothiazol-2-amine;4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;2-bromopyridine;methane;methyl 4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium (PubChem CID 159538856) has the molecular formula C69H68BrN13O4S4V and a molecular weight of 1402.51 g/mol. Its IUPAC name is 1,3-benzothiazol-2-amine;4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;2-bromopyridine;methane;methyl 4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium.

Molecular Properties

Compound Name1,3-benzothiazol-2-amine;4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;2-bromopyridine;methane;methyl 4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium
PubChem CID159538856
Molecular FormulaC69H68BrN13O4S4V
Molecular Weight1402.51 g/mol
Exact Mass1400.30
IUPAC Name1,3-benzothiazol-2-amine;4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;2-bromopyridine;methane;methyl 4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium
SMILESBrc1ccccn1.C.C.C.C.COC(=O)c1ccc(CN(c2ccccn2)c2nc3ccccc3s2)cc1.Nc1nc2ccccc2s1.O=C(NO)c1ccc(CN(c2ccccn2)c2nc3ccccc3s2)cc1.[V].c1ccc(Nc2nc3ccccc3s2)nc1
InChIInChI=1S/C21H17N3O2S.C20H16N4O2S.C12H9N3S.C7H6N2S.C5H4BrN.4CH4.V/c1-26-20(25)16-11-9-15(10-12-16)14-24(19-8-4-5-13-22-19)21-23-17-6-2-3-7-18(17)27-21;25-19(23-26)15-10-8-14(9-11-15)13-24(18-7-3-4-12-21-18)20-22-16-5-1-2-6-17(16)27-20;1-2-6-10-9(5-1)14-12(16-10)15-11-7-3-4-8-13-11;8-7-9-5-3-1-2-4-6(5)10-7;6-5-3-1-2-4-7-5;;;;;/h2-13H,14H2,1H3;1-12,26H,13H2,(H,23,25);1-8H,(H,13,14,15);1-4H,(H2,8,9);1-4H;4*1H4;
InChIKeyMDYBKZJTEQWXOU-UHFFFAOYSA-N
XLogP18.66
TPSA223.28 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.51
LogP ≤ 518.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-benzothiazol-2-amine;4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;2-bromopyridine;methane;methyl 4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium with MolForge

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Related Compounds

1,3-benzothiazol-2-amine;7-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyheptanamide;2-bromopyridine;ethyl 7-[[5-[(1Z)-buta-1,3-dienyl]-1,3-thiazol-2-yl]-pyridin-2-ylamino]heptanoate;molecular iodine;N-pyridin-2-yl-1,3-benzothiazol-2-amine
CID 157154872
1,3-benzothiazol-2-amine;8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyoctanamide;2-bromopyridine;ethyl 8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]octanoate;methane;N-pyridin-2-yl-1,3-benzothiazol-2-amine
CID 157313037
2-bromopyridine;N-hydroxy-4-[[pyridin-2-yl(1,3,4-thiadiazol-2-yl)amino]methyl]benzamide;methyl 4-[[pyridin-2-yl(1,3,4-thiadiazol-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3,4-thiadiazol-2-amine;1,3,4-thiadiazol-2-amine;hydrofluoride
CID 158460823
2-bromopyridine;N-hydroxy-4-[[(5-methyl-1,3,4-thiadiazol-2-yl)-pyridin-2-ylamino]methyl]benzamide;methyl 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)-pyridin-2-ylamino]methyl]benzoate;5-methyl-N-pyridin-2-yl-1,3,4-thiadiazol-2-amine;5-methyl-1,3,4-thiadiazol-2-amine;molecular hydrogen
CID 158723641
4-[[1H-benzimidazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;1,3-benzothiazol-2-amine;2-bromopyridine;methyl 4-[[1H-benzimidazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium
CID 159546603
1,3-benzothiazol-2-amine;8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyoctanamide;2-bromopyridine;ethyl 8-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]octanoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine
CID 159554150
3-bromopyridin-2-amine;2-bromo-[1,3]thiazolo[4,5-b]pyridine;N-hydroxy-1,1-dimethyl-2-([1,3]thiazolo[4,5-b]pyridin-2-yl)-3H-isoindole-4-carboxamide;methyl 1,1-dimethyl-2-([1,3]thiazolo[4,5-b]pyridin-2-yl)-3H-isoindole-4-carboxylate;3H-[1,3]thiazolo[4,5-b]pyridine-2-thione
CID 159557308
1,3-benzothiazol-2-amine;7-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]-N-hydroxyheptanamide;2-bromopyridine;ethyl 7-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]heptanoate;molecular iodine;N-pyridin-2-yl-1,3-benzothiazol-2-amine
CID 159882720
1,3-benzothiazol-2-amine;4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;2-bromopyridine;methyl 4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium
CID 161107224
2-bromopyridine;N-hydroxy-4-[[(1-methylbenzimidazol-2-yl)-pyridin-2-ylamino]methyl]benzamide;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(1-methylbenzimidazol-2-yl)-pyridin-2-ylamino]methyl]benzoate;1-methyl-N-pyridin-2-ylbenzimidazol-2-amine
CID 161309712
2-bromopyridine;N-hydroxy-4-[[(1-methylbenzimidazol-2-yl)-pyridin-2-ylamino]methyl]benzamide;methane;1-methylbenzimidazol-2-amine;methyl 4-[[(1-methylbenzimidazol-2-yl)-pyridin-2-ylamino]methyl]benzoate;1-methyl-N-pyridin-2-ylbenzimidazol-2-amine
CID 162078967
potassium;2-bromopyridine;hydride;N-hydroxy-4-[[pyridin-2-yl(1,2,4-thiadiazol-5-yl)amino]methyl]benzamide;methyl 4-[[pyridin-2-yl(1,2,4-thiadiazol-5-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,2,4-thiadiazol-5-amine;1,2,4-thiadiazol-5-amine
CID 162228742

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-amine;4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;2-bromopyridine;methane;methyl 4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium?
The IUPAC name of 1,3-benzothiazol-2-amine;4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;2-bromopyridine;methane;methyl 4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium (CID 159538856) is 1,3-benzothiazol-2-amine;4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;2-bromopyridine;methane;methyl 4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium.
What is the SMILES notation for 1,3-benzothiazol-2-amine;4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;2-bromopyridine;methane;methyl 4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium?
The canonical SMILES for 1,3-benzothiazol-2-amine;4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;2-bromopyridine;methane;methyl 4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium is Brc1ccccn1.C.C.C.C.COC(=O)c1ccc(CN(c2ccccn2)c2nc3ccccc3s2)cc1.Nc1nc2ccccc2s1.O=C(NO)c1ccc(CN(c2ccccn2)c2nc3ccccc3s2)cc1.[V].c1ccc(Nc2nc3ccccc3s2)nc1.
What is the InChIKey of 1,3-benzothiazol-2-amine;4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;2-bromopyridine;methane;methyl 4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium?
The InChIKey is MDYBKZJTEQWXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S.C20H16N4O2S.C12H9N3S.C7H6N2S.C5H4BrN.4CH4.V/c1-26-20(25)16-11-9-15(10-12-16)14-24(19-8-4-5-13-22-19)21-23-17-6-2-3-7-18(17)27-21;25-19(23-26)15-10-8-14(9-11-15)13-24(18-7-3-4-12-21-18)20-22-16-5-1-2-6-17(16)27-20;1-2-6-10-9(5-1)14-12(16-10)15-11-7-3-4-8-13-11;8-7-9-5-3-1-2-4-6(5)10-7;6-5-3-1-2-4-7-5;;;;;/h2-13H,14H2,1H3;1-12,26H,13H2,(H,23,25);1-8H,(H,13,14,15);1-4H,(H2,8,9);1-4H;4*1H4;.
What are the key properties of 1,3-benzothiazol-2-amine;4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;2-bromopyridine;methane;methyl 4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium?
1,3-benzothiazol-2-amine;4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;2-bromopyridine;methane;methyl 4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium has a molecular weight of 1402.51 g/mol, XLogP of 18.66, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-amine;4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]-N-hydroxybenzamide;2-bromopyridine;methane;methyl 4-[[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]methyl]benzoate;N-pyridin-2-yl-1,3-benzothiazol-2-amine;vanadium is sourced from PubChem (CID 159538856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).