4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

C20H16N4OS — CID 121293165

IUPAC4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1nc2c(-c3ccc4scnc4c3)cc(-c3c(C)noc3C)cc2[nH]1
InChIInChI=1S/C20H16N4OS/c1-10-19(11(2)25-24-10)14-6-15(20-17(8-14)22-12(3)23-20)13-4-5-18-16(7-13)21-9-26-18/h4-9H,1-3H3,(H,22,23)
InChIKeyZTBAWADNQGCLFO-UHFFFAOYSA-N
MW360.44 g/mol
LogP5.42
Rot. Bonds2

About 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 121293165) has the molecular formula C20H16N4OS and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID121293165
Molecular FormulaC20H16N4OS
Molecular Weight360.44 g/mol
Exact Mass360.10
IUPAC Name4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1nc2c(-c3ccc4scnc4c3)cc(-c3c(C)noc3C)cc2[nH]1
InChIInChI=1S/C20H16N4OS/c1-10-19(11(2)25-24-10)14-6-15(20-17(8-14)22-12(3)23-20)13-4-5-18-16(7-13)21-9-26-18/h4-9H,1-3H3,(H,22,23)
InChIKeyZTBAWADNQGCLFO-UHFFFAOYSA-N
XLogP5.42
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (CID 121293165) is 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is Cc1nc2c(-c3ccc4scnc4c3)cc(-c3c(C)noc3C)cc2[nH]1.
What is the InChIKey of 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is ZTBAWADNQGCLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS/c1-10-19(11(2)25-24-10)14-6-15(20-17(8-14)22-12(3)23-20)13-4-5-18-16(7-13)21-9-26-18/h4-9H,1-3H3,(H,22,23).
What are the key properties of 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 360.44 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1,3-benzothiazol-5-yl)-2-methyl-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 121293165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).