1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-2-yl)stannane

C44H47Br2IN6O4S4Sn — CID 158622902

IUPAC1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-2-yl)stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1nccs1.O=S(=O)(c1ccccc1)n1cc(-c2nccs2)c2cc(Br)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21
InChIInChI=1S/C16H10BrN3O2S2.C13H8BrIN2O2S.3C4H9.C3H2NS.Sn/c17-11-8-13-14(16-18-6-7-23-16)10-20(15(13)19-9-11)24(21,22)12-4-2-1-3-5-12;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;3*1-3-4-2;1-2-5-3-4-1;/h1-10H;1-8H;3*1,3-4H2,2H3;1-2H;
InChIKeyHYFNAGYNOFTGIJ-UHFFFAOYSA-N
MW1257.59 g/mol
LogP13.00
Rot. Bonds15

About 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-2-yl)stannane

1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-2-yl)stannane (PubChem CID 158622902) has the molecular formula C44H47Br2IN6O4S4Sn and a molecular weight of 1257.59 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-2-yl)stannane.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-2-yl)stannane
PubChem CID158622902
Molecular FormulaC44H47Br2IN6O4S4Sn
Molecular Weight1257.59 g/mol
Exact Mass1255.90
IUPAC Name1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-2-yl)stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1nccs1.O=S(=O)(c1ccccc1)n1cc(-c2nccs2)c2cc(Br)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21
InChIInChI=1S/C16H10BrN3O2S2.C13H8BrIN2O2S.3C4H9.C3H2NS.Sn/c17-11-8-13-14(16-18-6-7-23-16)10-20(15(13)19-9-11)24(21,22)12-4-2-1-3-5-12;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;3*1-3-4-2;1-2-5-3-4-1;/h1-10H;1-8H;3*1,3-4H2,2H3;1-2H;
InChIKeyHYFNAGYNOFTGIJ-UHFFFAOYSA-N
XLogP13.00
TPSA129.70 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.59
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrrolo[2,3-b]pyridine, 5-bromo-1-(phenylsulfonyl)-3-[4-(trifluoromethyl)-2-thiazolyl]-
CID 59239709
1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carbothioamide;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;3-bromo-1,1,1-trifluoropropan-2-one;methane
CID 157790750
4-[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole
CID 59128679
4-[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
CID 59128698
2-[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)-1,3-thiazole
CID 59239676
4-[1-(Benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole
CID 59239683
1H-Pyrrolo[2,3-b]pyridine, 5-bromo-3-(2-methyl-4-thiazolyl)-1-(phenylsulfonyl)-
CID 59239684
4-[1-(Benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
CID 59239693
2-[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
CID 59239726
4-[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-2-yl-1,3-thiazole
CID 59239728
4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-N,N-diethyl-1,3-thiazol-2-amine
CID 59239740
4-[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole
CID 59239742

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-2-yl)stannane?
The IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-2-yl)stannane (CID 158622902) is 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-2-yl)stannane.
What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-2-yl)stannane?
The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-2-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1nccs1.O=S(=O)(c1ccccc1)n1cc(-c2nccs2)c2cc(Br)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-2-yl)stannane?
The InChIKey is HYFNAGYNOFTGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O2S2.C13H8BrIN2O2S.3C4H9.C3H2NS.Sn/c17-11-8-13-14(16-18-6-7-23-16)10-20(15(13)19-9-11)24(21,22)12-4-2-1-3-5-12;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;3*1-3-4-2;1-2-5-3-4-1;/h1-10H;1-8H;3*1,3-4H2,2H3;1-2H;.
What are the key properties of 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-2-yl)stannane?
1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-2-yl)stannane has a molecular weight of 1257.59 g/mol, XLogP of 13.00, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;tributyl(1,3-thiazol-2-yl)stannane is sourced from PubChem (CID 158622902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).