6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole

C21H12N4OS — CID 130453317

IUPAC6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3ccc4nc(-c5ccc6scnc6c5)oc4c3)nc2c1
InChIInChI=1S/C21H12N4OS/c1-2-4-15-14(3-1)23-20(24-15)12-5-7-16-18(10-12)26-21(25-16)13-6-8-19-17(9-13)22-11-27-19/h1-11H,(H,23,24)
InChIKeyAJIIJDBIERFBEP-UHFFFAOYSA-N
MW368.42 g/mol
LogP5.65
Rot. Bonds2

About 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole

6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole (PubChem CID 130453317) has the molecular formula C21H12N4OS and a molecular weight of 368.42 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole
PubChem CID130453317
Molecular FormulaC21H12N4OS
Molecular Weight368.42 g/mol
Exact Mass368.07
IUPAC Name6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3ccc4nc(-c5ccc6scnc6c5)oc4c3)nc2c1
InChIInChI=1S/C21H12N4OS/c1-2-4-15-14(3-1)23-20(24-15)12-5-7-16-18(10-12)26-21(25-16)13-6-8-19-17(9-13)22-11-27-19/h1-11H,(H,23,24)
InChIKeyAJIIJDBIERFBEP-UHFFFAOYSA-N
XLogP5.65
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-difluoro-3-[[5-(1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]methoxy]benzamide
CID 46236615
US10022387, Example 36
CID 122447543
N-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole-6-carboxamide
CID 49795073
2-[3-[6-[[4-[3-[6-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzothiazol-2-yl]propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 137507132
US20240051952, Example 134
CID 155083690
N-[3-(1,3-benzoxazol-2-yl)phenyl]-4-fluoro-1,3-benzothiazol-2-amine
CID 43968406
N-[3-(1,3-benzoxazol-2-yl)phenyl]-6-fluoro-1,3-benzothiazol-2-amine
CID 43968565
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide
CID 56472799
N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1,3-benzothiazol-2-amine
CID 16117589
2-[2-(5-phenylfuran-2-yl)-1H-benzimidazol-4-yl]-[1,3]thiazolo[5,4-c]pyridine
CID 25050939
2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole
CID 54444556
2-[4-(1,3-benzoxazol-2-yl)benzimidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 58217213

Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole?
The IUPAC name of 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole (CID 130453317) is 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole?
The canonical SMILES for 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole is c1ccc2[nH]c(-c3ccc4nc(-c5ccc6scnc6c5)oc4c3)nc2c1.
What is the InChIKey of 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole?
The InChIKey is AJIIJDBIERFBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4OS/c1-2-4-15-14(3-1)23-20(24-15)12-5-7-16-18(10-12)26-21(25-16)13-6-8-19-17(9-13)22-11-27-19/h1-11H,(H,23,24).
What are the key properties of 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole?
6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole has a molecular weight of 368.42 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole is sourced from PubChem (CID 130453317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).