2-[2,5-dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole

C34H24N2OS — CID 58028251

IUPAC2-[2,5-dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole
SMILESCc1cc(-c2nc3ccc(-c4ccccc4)cc3s2)c(C)cc1-c1nc2ccc(-c3ccccc3)cc2o1
InChIInChI=1S/C34H24N2OS/c1-21-18-28(34-36-30-16-14-26(20-32(30)38-34)24-11-7-4-8-12-24)22(2)17-27(21)33-35-29-15-13-25(19-31(29)37-33)23-9-5-3-6-10-23/h3-20H,1-2H3
InChIKeyFSRPXCLNAGAFEH-UHFFFAOYSA-N
MW508.65 g/mol
LogP9.72
Rot. Bonds4

About 2-[2,5-dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole

2-[2,5-dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole (PubChem CID 58028251) has the molecular formula C34H24N2OS and a molecular weight of 508.65 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole
PubChem CID58028251
Molecular FormulaC34H24N2OS
Molecular Weight508.65 g/mol
Exact Mass508.16
IUPAC Name2-[2,5-dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole
SMILESCc1cc(-c2nc3ccc(-c4ccccc4)cc3s2)c(C)cc1-c1nc2ccc(-c3ccccc3)cc2o1
InChIInChI=1S/C34H24N2OS/c1-21-18-28(34-36-30-16-14-26(20-32(30)38-34)24-11-7-4-8-12-24)22(2)17-27(21)33-35-29-15-13-25(19-31(29)37-33)23-9-5-3-6-10-23/h3-20H,1-2H3
InChIKeyFSRPXCLNAGAFEH-UHFFFAOYSA-N
XLogP9.72
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole?
The IUPAC name of 2-[2,5-dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole (CID 58028251) is 2-[2,5-dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole.
What is the SMILES notation for 2-[2,5-dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole?
The canonical SMILES for 2-[2,5-dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole is Cc1cc(-c2nc3ccc(-c4ccccc4)cc3s2)c(C)cc1-c1nc2ccc(-c3ccccc3)cc2o1.
What is the InChIKey of 2-[2,5-dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole?
The InChIKey is FSRPXCLNAGAFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2OS/c1-21-18-28(34-36-30-16-14-26(20-32(30)38-34)24-11-7-4-8-12-24)22(2)17-27(21)33-35-29-15-13-25(19-31(29)37-33)23-9-5-3-6-10-23/h3-20H,1-2H3.
What are the key properties of 2-[2,5-dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole?
2-[2,5-dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole has a molecular weight of 508.65 g/mol, XLogP of 9.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole is sourced from PubChem (CID 58028251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).