4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole

C18H12BrN5S — CID 155809952

IUPAC4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESCn1cc(-c2nc(-c3c[nH]c4ncc(Br)cc34)cs2)c2cccnc21
InChIInChI=1S/C18H12BrN5S/c1-24-8-14(11-3-2-4-20-17(11)24)18-23-15(9-25-18)13-7-22-16-12(13)5-10(19)6-21-16/h2-9H,1H3,(H,21,22)
InChIKeyXAGKDWLIUMGXGX-UHFFFAOYSA-N
MW410.30 g/mol
LogP5.00
Rot. Bonds2

About 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole

4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (PubChem CID 155809952) has the molecular formula C18H12BrN5S and a molecular weight of 410.30 g/mol. Its IUPAC name is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
PubChem CID155809952
Molecular FormulaC18H12BrN5S
Molecular Weight410.30 g/mol
Exact Mass409.00
IUPAC Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
SMILESCn1cc(-c2nc(-c3c[nH]c4ncc(Br)cc34)cs2)c2cccnc21
InChIInChI=1S/C18H12BrN5S/c1-24-8-14(11-3-2-4-20-17(11)24)18-23-15(9-25-18)13-7-22-16-12(13)5-10(19)6-21-16/h2-9H,1H3,(H,21,22)
InChIKeyXAGKDWLIUMGXGX-UHFFFAOYSA-N
XLogP5.00
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The IUPAC name of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole (CID 155809952) is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole.
What is the SMILES notation for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The canonical SMILES for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is Cn1cc(-c2nc(-c3c[nH]c4ncc(Br)cc34)cs2)c2cccnc21.
What is the InChIKey of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
The InChIKey is XAGKDWLIUMGXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN5S/c1-24-8-14(11-3-2-4-20-17(11)24)18-23-15(9-25-18)13-7-22-16-12(13)5-10(19)6-21-16/h2-9H,1H3,(H,21,22).
What are the key properties of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole?
4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole has a molecular weight of 410.30 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole is sourced from PubChem (CID 155809952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).