2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole

C27H21NS — CID 102455086

IUPAC2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole
SMILESCc1ccc(-c2cccc(-c3ccc(C)cc3)c2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C27H21NS/c1-18-10-14-20(15-11-18)22-6-5-7-23(21-16-12-19(2)13-17-21)26(22)27-28-24-8-3-4-9-25(24)29-27/h3-17H,1-2H3
InChIKeySMGUXHDDWCPSLQ-UHFFFAOYSA-N
MW391.54 g/mol
LogP7.91
Rot. Bonds3

About 2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole

2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole (PubChem CID 102455086) has the molecular formula C27H21NS and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole
PubChem CID102455086
Molecular FormulaC27H21NS
Molecular Weight391.54 g/mol
Exact Mass391.14
IUPAC Name2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole
SMILESCc1ccc(-c2cccc(-c3ccc(C)cc3)c2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C27H21NS/c1-18-10-14-20(15-11-18)22-6-5-7-23(21-16-12-19(2)13-17-21)26(22)27-28-24-8-3-4-9-25(24)29-27/h3-17H,1-2H3
InChIKeySMGUXHDDWCPSLQ-UHFFFAOYSA-N
XLogP7.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-dimethylphenyl)-1,3-benzothiazole
CID 14365937
2-[2,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 139545102
2-[5-[4-(1,3-benzothiazol-2-yl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 15192720
2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol
CID 175383915
5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine
CID 3654738
2-(4-anthracen-1-ylphenyl)-1,3-benzothiazole
CID 175107833
2-[2-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]-1,3-benzothiazole
CID 5077722
3-(1,3-benzothiazol-2-yl)-5-methyl-1H-indol-2-ol
CID 143131565
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
2-(6-methyl-1,3-benzothiazol-2-yl)benzene-1,3-diol
CID 136813339
4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol
CID 176656530
2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole
CID 139660511

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole (CID 102455086) is 2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole is Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole?
The InChIKey is SMGUXHDDWCPSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NS/c1-18-10-14-20(15-11-18)22-6-5-7-23(21-16-12-19(2)13-17-21)26(22)27-28-24-8-3-4-9-25(24)29-27/h3-17H,1-2H3.
What are the key properties of 2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole?
2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole has a molecular weight of 391.54 g/mol, XLogP of 7.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 102455086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).