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

C21H12N4OS — CID 123750067

IUPAC2-[2-(3H-benzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc4nc(-c5ccc6nc[nH]c6c5)sc4c3)nc2c1
InChIInChI=1S/C21H12N4OS/c1-2-4-18-15(3-1)24-20(26-18)12-5-8-16-19(10-12)27-21(25-16)13-6-7-14-17(9-13)23-11-22-14/h1-11H,(H,22,23)
InChIKeyXQNHKSYRHANIOI-UHFFFAOYSA-N
MW368.42 g/mol
LogP5.65
Rot. Bonds2

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

2-[2-(3H-benzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole (PubChem CID 123750067) has the molecular formula C21H12N4OS and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-[2-(3H-benzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(3H-benzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole
PubChem CID123750067
Molecular FormulaC21H12N4OS
Molecular Weight368.42 g/mol
Exact Mass368.07
IUPAC Name2-[2-(3H-benzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc4nc(-c5ccc6nc[nH]c6c5)sc4c3)nc2c1
InChIInChI=1S/C21H12N4OS/c1-2-4-18-15(3-1)24-20(26-18)12-5-8-16-19(10-12)27-21(25-16)13-6-7-14-17(9-13)23-11-22-14/h1-11H,(H,22,23)
InChIKeyXQNHKSYRHANIOI-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-(3H-benzimidazol-5-yl)-5-(1,3-benzothiazol-2-yl)-1,3-benzoxazole
CID 129206911
2-[2-(1,2-benzoxazol-6-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole
CID 149489817
2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 167017597
2-[5-[6-(1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]-1,3-benzoxazole
CID 56943829
2-(2-quinolin-2-yl-1,3-benzothiazol-5-yl)-1,3-benzoxazole
CID 123231503
2-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-[1,3]oxazolo[4,5-b]pyridine
CID 146588938
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-[4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-6-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 168844879
2-(3H-benzimidazol-5-yl)-5-bromo-1,3-thiazol-4-amine
CID 116864352
2-(3H-benzimidazol-5-yl)-4-methyl-1,3-thiazole-5-carbonitrile
CID 116886203
4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]aniline
CID 176651706
2-(1H-indol-6-yl)-1,3-benzothiazole
CID 15461511

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3H-benzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(3H-benzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole (CID 123750067) is 2-[2-(3H-benzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(3H-benzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(3H-benzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole is c1ccc2oc(-c3ccc4nc(-c5ccc6nc[nH]c6c5)sc4c3)nc2c1.
What is the InChIKey of 2-[2-(3H-benzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole?
The InChIKey is XQNHKSYRHANIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4OS/c1-2-4-18-15(3-1)24-20(26-18)12-5-8-16-19(10-12)27-21(25-16)13-6-7-14-17(9-13)23-11-22-14/h1-11H,(H,22,23).
What are the key properties of 2-[2-(3H-benzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole?
2-[2-(3H-benzimidazol-5-yl)-1,3-benzothiazol-6-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 2-[2-(3H-benzimidazol-5-yl)-1,3-benzothiazol-6-yl]-1,3-benzoxazole is sourced from PubChem (CID 123750067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).