7-methyl-6-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole

C24H17N3OS2 — CID 155467703

IUPAC7-methyl-6-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
SMILESCc1cccc2sc(-c3ccc4nc(-c5ccc6ncoc6c5C)sc4c3C)nc12
InChIInChI=1S/C24H17N3OS2/c1-12-5-4-6-19-20(12)27-24(29-19)16-8-10-18-22(14(16)3)30-23(26-18)15-7-9-17-21(13(15)2)28-11-25-17/h4-11H,1-3H3
InChIKeyIXEIJFJIKUUASG-UHFFFAOYSA-N
MW427.55 g/mol
LogP7.31
Rot. Bonds2

About 7-methyl-6-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole

7-methyl-6-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole (PubChem CID 155467703) has the molecular formula C24H17N3OS2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 7-methyl-6-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name7-methyl-6-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
PubChem CID155467703
Molecular FormulaC24H17N3OS2
Molecular Weight427.55 g/mol
Exact Mass427.08
IUPAC Name7-methyl-6-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
SMILESCc1cccc2sc(-c3ccc4nc(-c5ccc6ncoc6c5C)sc4c3C)nc12
InChIInChI=1S/C24H17N3OS2/c1-12-5-4-6-19-20(12)27-24(29-19)16-8-10-18-22(14(16)3)30-23(26-18)15-7-9-17-21(13(15)2)28-11-25-17/h4-11H,1-3H3
InChIKeyIXEIJFJIKUUASG-UHFFFAOYSA-N
XLogP7.31
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?
The IUPAC name of 7-methyl-6-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole (CID 155467703) is 7-methyl-6-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 7-methyl-6-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?
The canonical SMILES for 7-methyl-6-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole is Cc1cccc2sc(-c3ccc4nc(-c5ccc6ncoc6c5C)sc4c3C)nc12.
What is the InChIKey of 7-methyl-6-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?
The InChIKey is IXEIJFJIKUUASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3OS2/c1-12-5-4-6-19-20(12)27-24(29-19)16-8-10-18-22(14(16)3)30-23(26-18)15-7-9-17-21(13(15)2)28-11-25-17/h4-11H,1-3H3.
What are the key properties of 7-methyl-6-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?
7-methyl-6-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole has a molecular weight of 427.55 g/mol, XLogP of 7.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-[7-methyl-6-(4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 155467703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).