5,6-ditert-butyl-7-(4-methoxyphenyl)-2-phenyl-1,3-benzothiazole

C28H31NOS — CID 161368656

IUPAC5,6-ditert-butyl-7-(4-methoxyphenyl)-2-phenyl-1,3-benzothiazole
SMILESCOc1ccc(-c2c(C(C)(C)C)c(C(C)(C)C)cc3nc(-c4ccccc4)sc23)cc1
InChIInChI=1S/C28H31NOS/c1-27(2,3)21-17-22-25(31-26(29-22)19-11-9-8-10-12-19)23(24(21)28(4,5)6)18-13-15-20(30-7)16-14-18/h8-17H,1-7H3
InChIKeyYYVCPWMSXFQDOH-UHFFFAOYSA-N
MW429.63 g/mol
LogP8.23
Rot. Bonds3

About 5,6-ditert-butyl-7-(4-methoxyphenyl)-2-phenyl-1,3-benzothiazole

5,6-ditert-butyl-7-(4-methoxyphenyl)-2-phenyl-1,3-benzothiazole (PubChem CID 161368656) has the molecular formula C28H31NOS and a molecular weight of 429.63 g/mol. Its IUPAC name is 5,6-ditert-butyl-7-(4-methoxyphenyl)-2-phenyl-1,3-benzothiazole.

Molecular Properties

Compound Name5,6-ditert-butyl-7-(4-methoxyphenyl)-2-phenyl-1,3-benzothiazole
PubChem CID161368656
Molecular FormulaC28H31NOS
Molecular Weight429.63 g/mol
Exact Mass429.21
IUPAC Name5,6-ditert-butyl-7-(4-methoxyphenyl)-2-phenyl-1,3-benzothiazole
SMILESCOc1ccc(-c2c(C(C)(C)C)c(C(C)(C)C)cc3nc(-c4ccccc4)sc23)cc1
InChIInChI=1S/C28H31NOS/c1-27(2,3)21-17-22-25(31-26(29-22)19-11-9-8-10-12-19)23(24(21)28(4,5)6)18-13-15-20(30-7)16-14-18/h8-17H,1-7H3
InChIKeyYYVCPWMSXFQDOH-UHFFFAOYSA-N
XLogP8.23
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-7-(4-methoxyphenyl)-2-phenyl-1,3-benzothiazole?
The IUPAC name of 5,6-ditert-butyl-7-(4-methoxyphenyl)-2-phenyl-1,3-benzothiazole (CID 161368656) is 5,6-ditert-butyl-7-(4-methoxyphenyl)-2-phenyl-1,3-benzothiazole.
What is the SMILES notation for 5,6-ditert-butyl-7-(4-methoxyphenyl)-2-phenyl-1,3-benzothiazole?
The canonical SMILES for 5,6-ditert-butyl-7-(4-methoxyphenyl)-2-phenyl-1,3-benzothiazole is COc1ccc(-c2c(C(C)(C)C)c(C(C)(C)C)cc3nc(-c4ccccc4)sc23)cc1.
What is the InChIKey of 5,6-ditert-butyl-7-(4-methoxyphenyl)-2-phenyl-1,3-benzothiazole?
The InChIKey is YYVCPWMSXFQDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NOS/c1-27(2,3)21-17-22-25(31-26(29-22)19-11-9-8-10-12-19)23(24(21)28(4,5)6)18-13-15-20(30-7)16-14-18/h8-17H,1-7H3.
What are the key properties of 5,6-ditert-butyl-7-(4-methoxyphenyl)-2-phenyl-1,3-benzothiazole?
5,6-ditert-butyl-7-(4-methoxyphenyl)-2-phenyl-1,3-benzothiazole has a molecular weight of 429.63 g/mol, XLogP of 8.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-7-(4-methoxyphenyl)-2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 161368656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).