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

C64H66BrI2N13O4S4 — CID 159882720

IUPAC1,3-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
SMILESBrc1ccccn1.CCOC(=O)CCCCCCN(c1ccccn1)c1nc2ccccc2s1.II.Nc1nc2ccccc2s1.O=C(CCCCCCN(c1ccccn1)c1nc2ccccc2s1)NO.c1ccc(Nc2nc3ccccc3s2)nc1
InChIInChI=1S/C21H25N3O2S.C19H22N4O2S.C12H9N3S.C7H6N2S.C5H4BrN.I2/c1-2-26-20(25)14-5-3-4-10-16-24(19-13-8-9-15-22-19)21-23-17-11-6-7-12-18(17)27-21;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/h6-9,11-13,15H,2-5,10,14,16H2,1H3;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;
InChIKeyNTSPQEPVFLYNIY-UHFFFAOYSA-N
MW1543.30 g/mol
LogP18.56
Rot. Bonds21

About 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

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 (PubChem CID 159882720) has the molecular formula C64H66BrI2N13O4S4 and a molecular weight of 1543.30 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-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]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-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]heptanoate;molecular iodine;N-pyridin-2-yl-1,3-benzothiazol-2-amine
PubChem CID159882720
Molecular FormulaC64H66BrI2N13O4S4
Molecular Weight1543.30 g/mol
Exact Mass1541.15
IUPAC Name1,3-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
SMILESBrc1ccccn1.CCOC(=O)CCCCCCN(c1ccccn1)c1nc2ccccc2s1.II.Nc1nc2ccccc2s1.O=C(CCCCCCN(c1ccccn1)c1nc2ccccc2s1)NO.c1ccc(Nc2nc3ccccc3s2)nc1
InChIInChI=1S/C21H25N3O2S.C19H22N4O2S.C12H9N3S.C7H6N2S.C5H4BrN.I2/c1-2-26-20(25)14-5-3-4-10-16-24(19-13-8-9-15-22-19)21-23-17-11-6-7-12-18(17)27-21;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/h6-9,11-13,15H,2-5,10,14,16H2,1H3;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;
InChIKeyNTSPQEPVFLYNIY-UHFFFAOYSA-N
XLogP18.56
TPSA223.28 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001543.30
LogP ≤ 518.56
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-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]heptanoate;molecular iodine;N-pyridin-2-yl-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

2-bromo-4-phenylpyridine;ethyl 7-[(5-phenyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate;N-hydroxy-7-[(5-phenyl-3-pyridinyl)-pyridin-2-ylamino]heptanamide;molecular iodine;4-phenyl-N-pyridin-2-ylpyridin-2-amine;triiodide;hydroiodide
CID 158384385
2-bromo-5-fluoropyridine;ethyl 7-[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-1-methylbenzimidazol-2-amine;7-[(5-fluoro-2-pyridinyl)-(1-methylbenzimidazol-2-yl)amino]-N-hydroxyheptanamide;1-methylbenzimidazol-2-amine;sulfane
CID 158198252
2-bromo-5-fluoropyridine;ethyl 7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-oxadiazol-5-yl)amino]heptanoate;N-(5-fluoro-2-pyridinyl)-3-methyl-1,2,4-oxadiazol-5-amine;7-[(5-fluoro-2-pyridinyl)-(3-methyl-1,2,4-oxadiazol-5-yl)amino]-N-hydroxyheptanamide;methane;3-methyl-1,2,4-oxadiazol-5-amine
CID 158284635
ethyl 7-[[5-(4-fluorophenyl)-2-pyridinyl]-pyridin-2-ylamino]heptanoate
CID 58545049
ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate
CID 90348233
ethyl 7-[(4-oxo-1H-pyridin-2-yl)-pyridin-2-ylamino]heptanoate
CID 58545024
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate
CID 71353880
ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 24772079
ethyl 7-[(6-phenylmethoxy-3-pyridinyl)-pyridin-2-ylamino]heptanoate
CID 90348242
6-methyl-N-pyridin-2-yl-1,3-benzothiazol-2-amine
CID 132581595
6-ethyl-N-pyridin-2-yl-1,3-benzothiazol-2-amine
CID 132581598

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-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]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-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]heptanoate;molecular iodine;N-pyridin-2-yl-1,3-benzothiazol-2-amine (CID 159882720) is 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.
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-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]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-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]heptanoate;molecular iodine;N-pyridin-2-yl-1,3-benzothiazol-2-amine is Brc1ccccn1.CCOC(=O)CCCCCCN(c1ccccn1)c1nc2ccccc2s1.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-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]heptanoate;molecular iodine;N-pyridin-2-yl-1,3-benzothiazol-2-amine?
The InChIKey is NTSPQEPVFLYNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S.C19H22N4O2S.C12H9N3S.C7H6N2S.C5H4BrN.I2/c1-2-26-20(25)14-5-3-4-10-16-24(19-13-8-9-15-22-19)21-23-17-11-6-7-12-18(17)27-21;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/h6-9,11-13,15H,2-5,10,14,16H2,1H3;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;.
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-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]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-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]heptanoate;molecular iodine;N-pyridin-2-yl-1,3-benzothiazol-2-amine has a molecular weight of 1543.30 g/mol, XLogP of 18.56, 21 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-[1,3-benzothiazol-2-yl(pyridin-2-yl)amino]heptanoate;molecular iodine;N-pyridin-2-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 159882720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).