1-benzyl-[1,3]thiazolo[3,2-a]benzimidazole

C32H24N4S2 — CID 139093840

IUPAC1-benzyl-[1,3]thiazolo[3,2-a]benzimidazole
SMILESc1ccc(Cc2csc3nc4ccccc4n23)cc1.c1ccc(Cc2csc3nc4ccccc4n23)cc1
InChIInChI=1S/2C16H12N2S/c2*1-2-6-12(7-3-1)10-13-11-19-16-17-14-8-4-5-9-15(14)18(13)16/h2*1-9,11H,10H2
InChIKeyNPSQDIAAHSOZSJ-UHFFFAOYSA-N
MW528.71 g/mol
LogP8.28
Rot. Bonds4

About 1-benzyl-[1,3]thiazolo[3,2-a]benzimidazole

1-benzyl-[1,3]thiazolo[3,2-a]benzimidazole (PubChem CID 139093840) has the molecular formula C32H24N4S2 and a molecular weight of 528.71 g/mol. Its IUPAC name is 1-benzyl-[1,3]thiazolo[3,2-a]benzimidazole.

Molecular Properties

Compound Name1-benzyl-[1,3]thiazolo[3,2-a]benzimidazole
PubChem CID139093840
Molecular FormulaC32H24N4S2
Molecular Weight528.71 g/mol
Exact Mass528.14
IUPAC Name1-benzyl-[1,3]thiazolo[3,2-a]benzimidazole
SMILESc1ccc(Cc2csc3nc4ccccc4n23)cc1.c1ccc(Cc2csc3nc4ccccc4n23)cc1
InChIInChI=1S/2C16H12N2S/c2*1-2-6-12(7-3-1)10-13-11-19-16-17-14-8-4-5-9-15(14)18(13)16/h2*1-9,11H,10H2
InChIKeyNPSQDIAAHSOZSJ-UHFFFAOYSA-N
XLogP8.28
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.71
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-[1,3]thiazolo[3,2-a]benzimidazole?
The IUPAC name of 1-benzyl-[1,3]thiazolo[3,2-a]benzimidazole (CID 139093840) is 1-benzyl-[1,3]thiazolo[3,2-a]benzimidazole.
What is the SMILES notation for 1-benzyl-[1,3]thiazolo[3,2-a]benzimidazole?
The canonical SMILES for 1-benzyl-[1,3]thiazolo[3,2-a]benzimidazole is c1ccc(Cc2csc3nc4ccccc4n23)cc1.c1ccc(Cc2csc3nc4ccccc4n23)cc1.
What is the InChIKey of 1-benzyl-[1,3]thiazolo[3,2-a]benzimidazole?
The InChIKey is NPSQDIAAHSOZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H12N2S/c2*1-2-6-12(7-3-1)10-13-11-19-16-17-14-8-4-5-9-15(14)18(13)16/h2*1-9,11H,10H2.
What are the key properties of 1-benzyl-[1,3]thiazolo[3,2-a]benzimidazole?
1-benzyl-[1,3]thiazolo[3,2-a]benzimidazole has a molecular weight of 528.71 g/mol, XLogP of 8.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-[1,3]thiazolo[3,2-a]benzimidazole is sourced from PubChem (CID 139093840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).