2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-1,3-thiazole

C17H12ClN3S — CID 118159544

IUPAC2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-1,3-thiazole
SMILESClc1ccc2c(cc(-c3nccs3)n2Cc2ccccc2)n1
InChIInChI=1S/C17H12ClN3S/c18-16-7-6-14-13(20-16)10-15(17-19-8-9-22-17)21(14)11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyWOLXJILSQBJYPJ-UHFFFAOYSA-N
MW325.82 g/mol
LogP4.86
Rot. Bonds3

About 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-1,3-thiazole

2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-1,3-thiazole (PubChem CID 118159544) has the molecular formula C17H12ClN3S and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-1,3-thiazole
PubChem CID118159544
Molecular FormulaC17H12ClN3S
Molecular Weight325.82 g/mol
Exact Mass325.04
IUPAC Name2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-1,3-thiazole
SMILESClc1ccc2c(cc(-c3nccs3)n2Cc2ccccc2)n1
InChIInChI=1S/C17H12ClN3S/c18-16-7-6-14-13(20-16)10-15(17-19-8-9-22-17)21(14)11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyWOLXJILSQBJYPJ-UHFFFAOYSA-N
XLogP4.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-1,3-thiazole?
The IUPAC name of 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-1,3-thiazole (CID 118159544) is 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-1,3-thiazole.
What is the SMILES notation for 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-1,3-thiazole?
The canonical SMILES for 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-1,3-thiazole is Clc1ccc2c(cc(-c3nccs3)n2Cc2ccccc2)n1.
What is the InChIKey of 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-1,3-thiazole?
The InChIKey is WOLXJILSQBJYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3S/c18-16-7-6-14-13(20-16)10-15(17-19-8-9-22-17)21(14)11-12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-1,3-thiazole?
2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-1,3-thiazole has a molecular weight of 325.82 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-1,3-thiazole is sourced from PubChem (CID 118159544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).