6-[7-(1H-benzimidazol-4-yl)-1,3-benzothiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-1,3-benzothiazole

C28H15N5S3 — CID 91013380

IUPAC6-[7-(1H-benzimidazol-4-yl)-1,3-benzothiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-1,3-benzothiazole
SMILESc1cc(-c2cccc3[nH]cnc23)c2sc(-c3ccc4nc(-c5ccc6scnc6c5)sc4c3)nc2c1
InChIInChI=1S/C28H15N5S3/c1-3-17(25-20(5-1)29-13-30-25)18-4-2-6-21-26(18)36-28(33-21)16-7-9-19-24(12-16)35-27(32-19)15-8-10-23-22(11-15)31-14-34-23/h1-14H,(H,29,30)
InChIKeyWXHNWIFKILUMRU-UHFFFAOYSA-N
MW517.66 g/mol
LogP8.39
Rot. Bonds3

About 6-[7-(1H-benzimidazol-4-yl)-1,3-benzothiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-1,3-benzothiazole

6-[7-(1H-benzimidazol-4-yl)-1,3-benzothiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-1,3-benzothiazole (PubChem CID 91013380) has the molecular formula C28H15N5S3 and a molecular weight of 517.66 g/mol. Its IUPAC name is 6-[7-(1H-benzimidazol-4-yl)-1,3-benzothiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-[7-(1H-benzimidazol-4-yl)-1,3-benzothiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-1,3-benzothiazole
PubChem CID91013380
Molecular FormulaC28H15N5S3
Molecular Weight517.66 g/mol
Exact Mass517.05
IUPAC Name6-[7-(1H-benzimidazol-4-yl)-1,3-benzothiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-1,3-benzothiazole
SMILESc1cc(-c2cccc3[nH]cnc23)c2sc(-c3ccc4nc(-c5ccc6scnc6c5)sc4c3)nc2c1
InChIInChI=1S/C28H15N5S3/c1-3-17(25-20(5-1)29-13-30-25)18-4-2-6-21-26(18)36-28(33-21)16-7-9-19-24(12-16)35-27(32-19)15-8-10-23-22(11-15)31-14-34-23/h1-14H,(H,29,30)
InChIKeyWXHNWIFKILUMRU-UHFFFAOYSA-N
XLogP8.39
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-isopropyl-6-(4-phenyl-1H-imidazol-5-yl)benzo[d]thiazol-2-amine
CID 44448075
6-[2-methyl-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-4-yl]-1,3-benzothiazole
CID 135442620
6-[2-cyclopropyl-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-4-yl]-1,3-benzothiazole
CID 136105602
6-[2-ethyl-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-4-yl]-1,3-benzothiazole
CID 136105611
6-(4-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-5-yl)-1,3-benzothiazole
CID 136105618
6-[5-(4-methyl-1,3-thiazol-2-yl)-2-piperidin-4-yl-1H-imidazol-4-yl]-1,3-benzothiazole
CID 136105632
6-[2-tert-butyl-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-4-yl]-1,3-benzothiazole
CID 136105635
N-[[4-(1,3-benzothiazol-6-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-yl]methyl]butan-1-amine
CID 136105686
6-[2-cyclohexyl-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-4-yl]-1,3-benzothiazole
CID 136105687
6-[5-(4-methyl-1,3-thiazol-2-yl)-2-propan-2-yl-1H-imidazol-4-yl]-1,3-benzothiazole
CID 136105689
6-[2-(2-methylpropyl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-4-yl]-1,3-benzothiazole
CID 136105702
6-[5-(4-methyl-1,3-thiazol-2-yl)-2-propyl-1H-imidazol-4-yl]-1,3-benzothiazole
CID 136105705

Frequently Asked Questions

What is the IUPAC name of 6-[7-(1H-benzimidazol-4-yl)-1,3-benzothiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-1,3-benzothiazole?
The IUPAC name of 6-[7-(1H-benzimidazol-4-yl)-1,3-benzothiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-1,3-benzothiazole (CID 91013380) is 6-[7-(1H-benzimidazol-4-yl)-1,3-benzothiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-[7-(1H-benzimidazol-4-yl)-1,3-benzothiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-1,3-benzothiazole?
The canonical SMILES for 6-[7-(1H-benzimidazol-4-yl)-1,3-benzothiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-1,3-benzothiazole is c1cc(-c2cccc3[nH]cnc23)c2sc(-c3ccc4nc(-c5ccc6scnc6c5)sc4c3)nc2c1.
What is the InChIKey of 6-[7-(1H-benzimidazol-4-yl)-1,3-benzothiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-1,3-benzothiazole?
The InChIKey is WXHNWIFKILUMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N5S3/c1-3-17(25-20(5-1)29-13-30-25)18-4-2-6-21-26(18)36-28(33-21)16-7-9-19-24(12-16)35-27(32-19)15-8-10-23-22(11-15)31-14-34-23/h1-14H,(H,29,30).
What are the key properties of 6-[7-(1H-benzimidazol-4-yl)-1,3-benzothiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-1,3-benzothiazole?
6-[7-(1H-benzimidazol-4-yl)-1,3-benzothiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-1,3-benzothiazole has a molecular weight of 517.66 g/mol, XLogP of 8.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(1H-benzimidazol-4-yl)-1,3-benzothiazol-2-yl]-2-(1,3-benzothiazol-5-yl)-1,3-benzothiazole is sourced from PubChem (CID 91013380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).