1,3-benzothiazol-6-ylboronic acid;5-(1,3-benzothiazol-6-yl)-6-chloropyrazin-2-amine;5-(1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-bromo-6-chloropyrazin-2-amine;5-methyl-2H-pyrrole

C42H35BBrCl2N15O2S3 — CID 157198680

IUPAC1,3-benzothiazol-6-ylboronic acid;5-(1,3-benzothiazol-6-yl)-6-chloropyrazin-2-amine;5-(1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-bromo-6-chloropyrazin-2-amine;5-methyl-2H-pyrrole
SMILESCC1=NCC=C1.Cc1ccn(-c2nc(N)cnc2-c2ccc3ncsc3c2)n1.Nc1cnc(-c2ccc3ncsc3c2)c(Cl)n1.Nc1cnc(Br)c(Cl)n1.OB(O)c1ccc2ncsc2c1
InChIInChI=1S/C15H12N6S.C11H7ClN4S.C7H6BNO2S.C5H7N.C4H3BrClN3/c1-9-4-5-21(20-9)15-14(17-7-13(16)19-15)10-2-3-11-12(6-10)22-8-18-11;12-11-10(14-4-9(13)16-11)6-1-2-7-8(3-6)17-5-15-7;10-8(11)5-1-2-6-7(3-5)12-4-9-6;1-5-3-2-4-6-5;5-3-4(6)9-2(7)1-8-3/h2-8H,1H3,(H2,16,19);1-5H,(H2,13,16);1-4,10-11H;2-3H,4H2,1H3;1H,(H2,7,9)
InChIKeyAQNVVKAFJAKBJN-UHFFFAOYSA-N
MW1039.67 g/mol
LogP8.29
Rot. Bonds4

About 1,3-benzothiazol-6-ylboronic acid;5-(1,3-benzothiazol-6-yl)-6-chloropyrazin-2-amine;5-(1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-bromo-6-chloropyrazin-2-amine;5-methyl-2H-pyrrole

1,3-benzothiazol-6-ylboronic acid;5-(1,3-benzothiazol-6-yl)-6-chloropyrazin-2-amine;5-(1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-bromo-6-chloropyrazin-2-amine;5-methyl-2H-pyrrole (PubChem CID 157198680) has the molecular formula C42H35BBrCl2N15O2S3 and a molecular weight of 1039.67 g/mol. Its IUPAC name is 1,3-benzothiazol-6-ylboronic acid;5-(1,3-benzothiazol-6-yl)-6-chloropyrazin-2-amine;5-(1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-bromo-6-chloropyrazin-2-amine;5-methyl-2H-pyrrole.

Molecular Properties

Compound Name1,3-benzothiazol-6-ylboronic acid;5-(1,3-benzothiazol-6-yl)-6-chloropyrazin-2-amine;5-(1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-bromo-6-chloropyrazin-2-amine;5-methyl-2H-pyrrole
PubChem CID157198680
Molecular FormulaC42H35BBrCl2N15O2S3
Molecular Weight1039.67 g/mol
Exact Mass1037.09
IUPAC Name1,3-benzothiazol-6-ylboronic acid;5-(1,3-benzothiazol-6-yl)-6-chloropyrazin-2-amine;5-(1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-bromo-6-chloropyrazin-2-amine;5-methyl-2H-pyrrole
SMILESCC1=NCC=C1.Cc1ccn(-c2nc(N)cnc2-c2ccc3ncsc3c2)n1.Nc1cnc(-c2ccc3ncsc3c2)c(Cl)n1.Nc1cnc(Br)c(Cl)n1.OB(O)c1ccc2ncsc2c1
InChIInChI=1S/C15H12N6S.C11H7ClN4S.C7H6BNO2S.C5H7N.C4H3BrClN3/c1-9-4-5-21(20-9)15-14(17-7-13(16)19-15)10-2-3-11-12(6-10)22-8-18-11;12-11-10(14-4-9(13)16-11)6-1-2-7-8(3-6)17-5-15-7;10-8(11)5-1-2-6-7(3-5)12-4-9-6;1-5-3-2-4-6-5;5-3-4(6)9-2(7)1-8-3/h2-8H,1H3,(H2,16,19);1-5H,(H2,13,16);1-4,10-11H;2-3H,4H2,1H3;1H,(H2,7,9)
InChIKeyAQNVVKAFJAKBJN-UHFFFAOYSA-N
XLogP8.29
TPSA264.71 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.67
LogP ≤ 58.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1,3-benzothiazol-6-ylboronic acid;5-(1,3-benzothiazol-6-yl)-6-chloropyrazin-2-amine;5-(1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-bromo-6-chloropyrazin-2-amine;5-methyl-2H-pyrrole with MolForge

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Related Compounds

6-chloro-8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazine;6-[8-[[6-[(2S)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
CID 157405485

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-ylboronic acid;5-(1,3-benzothiazol-6-yl)-6-chloropyrazin-2-amine;5-(1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-bromo-6-chloropyrazin-2-amine;5-methyl-2H-pyrrole?
The IUPAC name of 1,3-benzothiazol-6-ylboronic acid;5-(1,3-benzothiazol-6-yl)-6-chloropyrazin-2-amine;5-(1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-bromo-6-chloropyrazin-2-amine;5-methyl-2H-pyrrole (CID 157198680) is 1,3-benzothiazol-6-ylboronic acid;5-(1,3-benzothiazol-6-yl)-6-chloropyrazin-2-amine;5-(1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-bromo-6-chloropyrazin-2-amine;5-methyl-2H-pyrrole.
What is the SMILES notation for 1,3-benzothiazol-6-ylboronic acid;5-(1,3-benzothiazol-6-yl)-6-chloropyrazin-2-amine;5-(1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-bromo-6-chloropyrazin-2-amine;5-methyl-2H-pyrrole?
The canonical SMILES for 1,3-benzothiazol-6-ylboronic acid;5-(1,3-benzothiazol-6-yl)-6-chloropyrazin-2-amine;5-(1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-bromo-6-chloropyrazin-2-amine;5-methyl-2H-pyrrole is CC1=NCC=C1.Cc1ccn(-c2nc(N)cnc2-c2ccc3ncsc3c2)n1.Nc1cnc(-c2ccc3ncsc3c2)c(Cl)n1.Nc1cnc(Br)c(Cl)n1.OB(O)c1ccc2ncsc2c1.
What is the InChIKey of 1,3-benzothiazol-6-ylboronic acid;5-(1,3-benzothiazol-6-yl)-6-chloropyrazin-2-amine;5-(1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-bromo-6-chloropyrazin-2-amine;5-methyl-2H-pyrrole?
The InChIKey is AQNVVKAFJAKBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6S.C11H7ClN4S.C7H6BNO2S.C5H7N.C4H3BrClN3/c1-9-4-5-21(20-9)15-14(17-7-13(16)19-15)10-2-3-11-12(6-10)22-8-18-11;12-11-10(14-4-9(13)16-11)6-1-2-7-8(3-6)17-5-15-7;10-8(11)5-1-2-6-7(3-5)12-4-9-6;1-5-3-2-4-6-5;5-3-4(6)9-2(7)1-8-3/h2-8H,1H3,(H2,16,19);1-5H,(H2,13,16);1-4,10-11H;2-3H,4H2,1H3;1H,(H2,7,9).
What are the key properties of 1,3-benzothiazol-6-ylboronic acid;5-(1,3-benzothiazol-6-yl)-6-chloropyrazin-2-amine;5-(1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-bromo-6-chloropyrazin-2-amine;5-methyl-2H-pyrrole?
1,3-benzothiazol-6-ylboronic acid;5-(1,3-benzothiazol-6-yl)-6-chloropyrazin-2-amine;5-(1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-bromo-6-chloropyrazin-2-amine;5-methyl-2H-pyrrole has a molecular weight of 1039.67 g/mol, XLogP of 8.29, 4 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-ylboronic acid;5-(1,3-benzothiazol-6-yl)-6-chloropyrazin-2-amine;5-(1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine;5-bromo-6-chloropyrazin-2-amine;5-methyl-2H-pyrrole is sourced from PubChem (CID 157198680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).