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

C52H45Br2N13O4S5 — CID 159557308

IUPAC3-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
SMILESBrc1nc2ncccc2s1.CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2ncccc2s1.COC(=O)c1cccc2c1CN(c1nc3ncccc3s1)C2(C)C.Nc1ncccc1Br.S=c1[nH]c2ncccc2s1
InChIInChI=1S/C18H17N3O2S.C17H16N4O2S.C6H3BrN2S.C6H4N2S2.C5H5BrN2/c1-18(2)13-7-4-6-11(16(22)23-3)12(13)10-21(18)17-20-15-14(24-17)8-5-9-19-15;1-17(2)12-6-3-5-10(15(22)20-23)11(12)9-21(17)16-19-14-13(24-16)7-4-8-18-14;7-6-9-5-4(10-6)2-1-3-8-5;9-6-8-5-4(10-6)2-1-3-7-5;6-4-2-1-3-8-5(4)7/h4-9H,10H2,1-3H3;3-8,23H,9H2,1-2H3,(H,20,22);1-3H;1-3H,(H,7,8,9);1-3H,(H2,7,8)
InChIKeyMGDSAUNYFUQXMB-UHFFFAOYSA-N
MW1236.16 g/mol
LogP13.03
Rot. Bonds4

About 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

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 (PubChem CID 159557308) has the molecular formula C52H45Br2N13O4S5 and a molecular weight of 1236.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159557308
Molecular FormulaC52H45Br2N13O4S5
Molecular Weight1236.16 g/mol
Exact Mass1233.07
IUPAC Name3-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
SMILESBrc1nc2ncccc2s1.CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2ncccc2s1.COC(=O)c1cccc2c1CN(c1nc3ncccc3s1)C2(C)C.Nc1ncccc1Br.S=c1[nH]c2ncccc2s1
InChIInChI=1S/C18H17N3O2S.C17H16N4O2S.C6H3BrN2S.C6H4N2S2.C5H5BrN2/c1-18(2)13-7-4-6-11(16(22)23-3)12(13)10-21(18)17-20-15-14(24-17)8-5-9-19-15;1-17(2)12-6-3-5-10(15(22)20-23)11(12)9-21(17)16-19-14-13(24-16)7-4-8-18-14;7-6-9-5-4(10-6)2-1-3-8-5;9-6-8-5-4(10-6)2-1-3-7-5;6-4-2-1-3-8-5(4)7/h4-9H,10H2,1-3H3;3-8,23H,9H2,1-2H3,(H,20,22);1-3H;1-3H,(H,7,8,9);1-3H,(H2,7,8)
InChIKeyMGDSAUNYFUQXMB-UHFFFAOYSA-N
XLogP13.03
TPSA227.04 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.16
LogP ≤ 513.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1nc2ncccc2s1.CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2ncccc2s1.COC(=O)c1cccc2c1CN(c1nc3ncccc3s1)C2(C)C.Nc1ncccc1Br.S=c1[nH]c2ncccc2s1.
What is the InChIKey of 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?
The InChIKey is MGDSAUNYFUQXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S.C17H16N4O2S.C6H3BrN2S.C6H4N2S2.C5H5BrN2/c1-18(2)13-7-4-6-11(16(22)23-3)12(13)10-21(18)17-20-15-14(24-17)8-5-9-19-15;1-17(2)12-6-3-5-10(15(22)20-23)11(12)9-21(17)16-19-14-13(24-16)7-4-8-18-14;7-6-9-5-4(10-6)2-1-3-8-5;9-6-8-5-4(10-6)2-1-3-7-5;6-4-2-1-3-8-5(4)7/h4-9H,10H2,1-3H3;3-8,23H,9H2,1-2H3,(H,20,22);1-3H;1-3H,(H,7,8,9);1-3H,(H2,7,8).
What are the key properties of 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?
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 has a molecular weight of 1236.16 g/mol, XLogP of 13.03, 4 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159557308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).