2-[4-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole

C21H12N4OS — CID 141095429

IUPAC2-[4-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3nc4c(-c5nc6ccccc6s5)cccc4[nH]3)nc2c1
InChIInChI=1S/C21H12N4OS/c1-3-10-16-13(7-1)23-20(26-16)19-22-15-9-5-6-12(18(15)25-19)21-24-14-8-2-4-11-17(14)27-21/h1-11H,(H,22,25)
InChIKeyHXFIMFYDROAJTB-UHFFFAOYSA-N
MW368.42 g/mol
LogP5.65
Rot. Bonds2

About 2-[4-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole

2-[4-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole (PubChem CID 141095429) has the molecular formula C21H12N4OS and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole
PubChem CID141095429
Molecular FormulaC21H12N4OS
Molecular Weight368.42 g/mol
Exact Mass368.07
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3nc4c(-c5nc6ccccc6s5)cccc4[nH]3)nc2c1
InChIInChI=1S/C21H12N4OS/c1-3-10-16-13(7-1)23-20(26-16)19-22-15-9-5-6-12(18(15)25-19)21-24-14-8-2-4-11-17(14)27-21/h1-11H,(H,22,25)
InChIKeyHXFIMFYDROAJTB-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-[5-(5-carbamimidoylthiophen-2-yl)furan-2-yl]-3H-benzimidazole-5-carboximidamide
CID 145958597
2-[({4-[(1H-1,3-Benzodiazol-2-ylsulfanyl)methyl]-2-phenyl-1,3-oxazol-5-YL}methyl)sulfanyl]-1H-1,3-benzodiazole
CID 3322173
3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide
CID 130366094
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
[amino-[5-[5-[6-[amino(azaniumylidene)methyl]-1H-benzimidazol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]azanium
CID 172011825
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-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 46951680
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide
CID 56472799
N-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-2-carboxamide
CID 4259062
2-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzoxazole
CID 4347287
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)-2-furyl]acrylonitrile
CID 5740012

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole (CID 141095429) is 2-[4-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole is c1ccc2oc(-c3nc4c(-c5nc6ccccc6s5)cccc4[nH]3)nc2c1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole?
The InChIKey is HXFIMFYDROAJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4OS/c1-3-10-16-13(7-1)23-20(26-16)19-22-15-9-5-6-12(18(15)25-19)21-24-14-8-2-4-11-17(14)27-21/h1-11H,(H,22,25).
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole?
2-[4-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-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-[4-(1,3-benzothiazol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 141095429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).