2-(2-methylphenyl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole

C27H20N2OS — CID 68817061

IUPAC2-(2-methylphenyl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole
SMILESCc1ccccc1-c1nc2ccccc2s1.c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C14H11NS.C13H9NO/c1-10-6-2-3-7-11(10)14-15-12-8-4-5-9-13(12)16-14;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h2-9H,1H3;1-9H
InChIKeyHBAYTFABCYWGOD-UHFFFAOYSA-N
MW420.54 g/mol
LogP7.77
Rot. Bonds2

About 2-(2-methylphenyl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole

2-(2-methylphenyl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole (PubChem CID 68817061) has the molecular formula C27H20N2OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-methylphenyl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole
PubChem CID68817061
Molecular FormulaC27H20N2OS
Molecular Weight420.54 g/mol
Exact Mass420.13
IUPAC Name2-(2-methylphenyl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole
SMILESCc1ccccc1-c1nc2ccccc2s1.c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C14H11NS.C13H9NO/c1-10-6-2-3-7-11(10)14-15-12-8-4-5-9-13(12)16-14;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h2-9H,1H3;1-9H
InChIKeyHBAYTFABCYWGOD-UHFFFAOYSA-N
XLogP7.77
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole?
The IUPAC name of 2-(2-methylphenyl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole (CID 68817061) is 2-(2-methylphenyl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole.
What is the SMILES notation for 2-(2-methylphenyl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole?
The canonical SMILES for 2-(2-methylphenyl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole is Cc1ccccc1-c1nc2ccccc2s1.c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(2-methylphenyl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole?
The InChIKey is HBAYTFABCYWGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS.C13H9NO/c1-10-6-2-3-7-11(10)14-15-12-8-4-5-9-13(12)16-14;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h2-9H,1H3;1-9H.
What are the key properties of 2-(2-methylphenyl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole?
2-(2-methylphenyl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole has a molecular weight of 420.54 g/mol, XLogP of 7.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 68817061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).