2-(3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yloxy)-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole

C33H20N6OS3 — CID 126749720

IUPAC2-(3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yloxy)-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole
SMILESC1=C(Oc2cn3c(nc4ccc(-c5cccc(-c6ccc7nc8sccn8c7c6)c5)cc43)s2)SC2Nc3ccccc3N12
InChIInChI=1S/C33H20N6OS3/c1-2-7-26-23(6-1)35-32-38(26)17-29(42-32)40-30-18-39-28-16-22(9-11-25(28)36-33(39)43-30)20-5-3-4-19(14-20)21-8-10-24-27(15-21)37-12-13-41-31(37)34-24/h1-18,32,35H
InChIKeyJKHBFKSWDDNMLR-UHFFFAOYSA-N
MW612.77 g/mol
LogP8.89
Rot. Bonds4

About 2-(3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yloxy)-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole

2-(3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yloxy)-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole (PubChem CID 126749720) has the molecular formula C33H20N6OS3 and a molecular weight of 612.77 g/mol. Its IUPAC name is 2-(3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yloxy)-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole.

Molecular Properties

Compound Name2-(3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yloxy)-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole
PubChem CID126749720
Molecular FormulaC33H20N6OS3
Molecular Weight612.77 g/mol
Exact Mass612.09
IUPAC Name2-(3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yloxy)-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole
SMILESC1=C(Oc2cn3c(nc4ccc(-c5cccc(-c6ccc7nc8sccn8c7c6)c5)cc43)s2)SC2Nc3ccccc3N12
InChIInChI=1S/C33H20N6OS3/c1-2-7-26-23(6-1)35-32-38(26)17-29(42-32)40-30-18-39-28-16-22(9-11-25(28)36-33(39)43-30)20-5-3-4-19(14-20)21-8-10-24-27(15-21)37-12-13-41-31(37)34-24/h1-18,32,35H
InChIKeyJKHBFKSWDDNMLR-UHFFFAOYSA-N
XLogP8.89
TPSA59.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yloxy)-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yloxy)-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole?
The IUPAC name of 2-(3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yloxy)-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole (CID 126749720) is 2-(3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yloxy)-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole.
What is the SMILES notation for 2-(3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yloxy)-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole?
The canonical SMILES for 2-(3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yloxy)-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole is C1=C(Oc2cn3c(nc4ccc(-c5cccc(-c6ccc7nc8sccn8c7c6)c5)cc43)s2)SC2Nc3ccccc3N12.
What is the InChIKey of 2-(3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yloxy)-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole?
The InChIKey is JKHBFKSWDDNMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N6OS3/c1-2-7-26-23(6-1)35-32-38(26)17-29(42-32)40-30-18-39-28-16-22(9-11-25(28)36-33(39)43-30)20-5-3-4-19(14-20)21-8-10-24-27(15-21)37-12-13-41-31(37)34-24/h1-18,32,35H.
What are the key properties of 2-(3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yloxy)-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole?
2-(3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yloxy)-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole has a molecular weight of 612.77 g/mol, XLogP of 8.89, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yloxy)-7-[3-([1,3]thiazolo[3,2-a]benzimidazol-7-yl)phenyl]-[1,3]thiazolo[3,2-a]benzimidazole is sourced from PubChem (CID 126749720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).