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

C64H68BrI2N13O4S4 — CID 157154872

IUPAC1,3-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
SMILESBrc1ccccn1.C=C/C=C\c1cnc(N(CCCCCCC(=O)OCC)c2ccccn2)s1.II.Nc1nc2ccccc2s1.O=C(CCCCCCN(c1ccccn1)c1nc2ccccc2s1)NO.c1ccc(Nc2nc3ccccc3s2)nc1
InChIInChI=1S/C21H27N3O2S.C19H22N4O2S.C12H9N3S.C7H6N2S.C5H4BrN.I2/c1-3-5-12-18-17-23-21(27-18)24(19-13-9-10-15-22-19)16-11-7-6-8-14-20(25)26-4-2;24-18(22-25)12-3-1-2-8-14-23(17-11-6-7-13-20-17)19-21-15-9-4-5-10-16(15)26-19;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;1-2/h3,5,9-10,12-13,15,17H,1,4,6-8,11,14,16H2,2H3;4-7,9-11,13,25H,1-3,8,12,14H2,(H,22,24);1-8H,(H,13,14,15);1-4H,(H2,8,9);1-4H;/b12-5-;;;;;
InChIKeyALRPCFVHYMQDMA-IUPGRSAGSA-N
MW1545.31 g/mol
LogP18.60
Rot. Bonds23

About 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

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 (PubChem CID 157154872) has the molecular formula C64H68BrI2N13O4S4 and a molecular weight of 1545.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID157154872
Molecular FormulaC64H68BrI2N13O4S4
Molecular Weight1545.31 g/mol
Exact Mass1543.17
IUPAC Name1,3-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
SMILESBrc1ccccn1.C=C/C=C\c1cnc(N(CCCCCCC(=O)OCC)c2ccccn2)s1.II.Nc1nc2ccccc2s1.O=C(CCCCCCN(c1ccccn1)c1nc2ccccc2s1)NO.c1ccc(Nc2nc3ccccc3s2)nc1
InChIInChI=1S/C21H27N3O2S.C19H22N4O2S.C12H9N3S.C7H6N2S.C5H4BrN.I2/c1-3-5-12-18-17-23-21(27-18)24(19-13-9-10-15-22-19)16-11-7-6-8-14-20(25)26-4-2;24-18(22-25)12-3-1-2-8-14-23(17-11-6-7-13-20-17)19-21-15-9-4-5-10-16(15)26-19;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;1-2/h3,5,9-10,12-13,15,17H,1,4,6-8,11,14,16H2,2H3;4-7,9-11,13,25H,1-3,8,12,14H2,(H,22,24);1-8H,(H,13,14,15);1-4H,(H2,8,9);1-4H;/b12-5-;;;;;
InChIKeyALRPCFVHYMQDMA-IUPGRSAGSA-N
XLogP18.60
TPSA223.28 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001545.31
LogP ≤ 518.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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;ethyl 8-[pyridin-2-yl(1,3-thiazol-2-yl)amino]octanoate;N-hydroxy-8-[pyridin-2-yl(1,3-thiazol-2-yl)amino]octanamide;methane;N-pyridin-2-yl-1,3-thiazol-2-amine;1,3-thiazol-2-amine
CID 157713577
2-bromopyridine;ethyl 7-[(5-methyl-1,3,4-thiadiazol-2-yl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-1,3,4-thiadiazol-2-yl)-pyridin-2-ylamino]heptanamide;5-methyl-N-pyridin-2-yl-1,3,4-thiadiazol-2-amine;5-methyl-1,3,4-thiadiazol-2-amine;hydroiodide
CID 158534287
2-bromopyridine;ethyl 7-[(5-methyl-1,3,4-thiadiazol-2-yl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-methyl-1,3,4-thiadiazol-2-yl)-pyridin-2-ylamino]heptanamide;methane;5-methyl-N-pyridin-2-yl-1,3,4-thiadiazol-2-amine;5-methyl-1,3,4-thiadiazol-2-amine;hydroiodide
CID 159383218
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
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
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
2-bromopyridine;ethyl 7-[pyridin-2-yl(1,3-thiazol-2-yl)amino]heptanoate;N-hydroxy-7-[pyridin-2-yl(1,3-thiazol-2-yl)amino]heptanamide;potassiopotassium;N-pyridin-2-yl-1,3-thiazol-2-amine;1,3-thiazol-2-amine
CID 160792466
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;ethyl 8-[pyridin-2-yl(1,3-thiazol-2-yl)amino]octanoate;N-hydroxy-8-[pyridin-2-yl(1,3-thiazol-2-yl)amino]octanamide;N-pyridin-2-yl-1,3-thiazol-2-amine;1,3-thiazol-2-amine
CID 161652879

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccccn1.C=C/C=C\c1cnc(N(CCCCCCC(=O)OCC)c2ccccn2)s1.II.Nc1nc2ccccc2s1.O=C(CCCCCCN(c1ccccn1)c1nc2ccccc2s1)NO.c1ccc(Nc2nc3ccccc3s2)nc1.
What is the InChIKey of 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?
The InChIKey is ALRPCFVHYMQDMA-IUPGRSAGSA-N. The full InChI is InChI=1S/C21H27N3O2S.C19H22N4O2S.C12H9N3S.C7H6N2S.C5H4BrN.I2/c1-3-5-12-18-17-23-21(27-18)24(19-13-9-10-15-22-19)16-11-7-6-8-14-20(25)26-4-2;24-18(22-25)12-3-1-2-8-14-23(17-11-6-7-13-20-17)19-21-15-9-4-5-10-16(15)26-19;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;1-2/h3,5,9-10,12-13,15,17H,1,4,6-8,11,14,16H2,2H3;4-7,9-11,13,25H,1-3,8,12,14H2,(H,22,24);1-8H,(H,13,14,15);1-4H,(H2,8,9);1-4H;/b12-5-;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1545.31 g/mol, XLogP of 18.60, 23 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;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 is sourced from PubChem (CID 157154872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).