2-[1-pyridin-3-yl-2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)imidazol-4-yl]-1,3-benzothiazole

C28H18N6S — CID 25030939

IUPAC2-[1-pyridin-3-yl-2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)imidazol-4-yl]-1,3-benzothiazole
SMILESc1cncc(-n2cc(-c3nc4ccccc4s3)nc2-c2ccc(-n3ccc4cccnc43)cc2)c1
InChIInChI=1S/C28H18N6S/c1-2-8-25-23(7-1)32-28(35-25)24-18-34(22-6-4-14-29-17-22)27(31-24)20-9-11-21(12-10-20)33-16-13-19-5-3-15-30-26(19)33/h1-18H
InChIKeyWBMFJDDAJHVBCQ-UHFFFAOYSA-N
MW470.56 g/mol
LogP6.55
Rot. Bonds4

About 2-[1-pyridin-3-yl-2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)imidazol-4-yl]-1,3-benzothiazole

2-[1-pyridin-3-yl-2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)imidazol-4-yl]-1,3-benzothiazole (PubChem CID 25030939) has the molecular formula C28H18N6S and a molecular weight of 470.56 g/mol. Its IUPAC name is 2-[1-pyridin-3-yl-2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)imidazol-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-pyridin-3-yl-2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)imidazol-4-yl]-1,3-benzothiazole
PubChem CID25030939
Molecular FormulaC28H18N6S
Molecular Weight470.56 g/mol
Exact Mass470.13
IUPAC Name2-[1-pyridin-3-yl-2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)imidazol-4-yl]-1,3-benzothiazole
SMILESc1cncc(-n2cc(-c3nc4ccccc4s3)nc2-c2ccc(-n3ccc4cccnc43)cc2)c1
InChIInChI=1S/C28H18N6S/c1-2-8-25-23(7-1)32-28(35-25)24-18-34(22-6-4-14-29-17-22)27(31-24)20-9-11-21(12-10-20)33-16-13-19-5-3-15-30-26(19)33/h1-18H
InChIKeyWBMFJDDAJHVBCQ-UHFFFAOYSA-N
XLogP6.55
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-pyridin-3-yl-2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)imidazol-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-pyridin-3-yl-2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)imidazol-4-yl]-1,3-benzothiazole (CID 25030939) is 2-[1-pyridin-3-yl-2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)imidazol-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-pyridin-3-yl-2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)imidazol-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-pyridin-3-yl-2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)imidazol-4-yl]-1,3-benzothiazole is c1cncc(-n2cc(-c3nc4ccccc4s3)nc2-c2ccc(-n3ccc4cccnc43)cc2)c1.
What is the InChIKey of 2-[1-pyridin-3-yl-2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)imidazol-4-yl]-1,3-benzothiazole?
The InChIKey is WBMFJDDAJHVBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N6S/c1-2-8-25-23(7-1)32-28(35-25)24-18-34(22-6-4-14-29-17-22)27(31-24)20-9-11-21(12-10-20)33-16-13-19-5-3-15-30-26(19)33/h1-18H.
What are the key properties of 2-[1-pyridin-3-yl-2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)imidazol-4-yl]-1,3-benzothiazole?
2-[1-pyridin-3-yl-2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)imidazol-4-yl]-1,3-benzothiazole has a molecular weight of 470.56 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-pyridin-3-yl-2-(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)imidazol-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 25030939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).