2-[2-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]-1,3-benzothiazole

C24H17N3OS — CID 5077722

IUPAC2-[2-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]-1,3-benzothiazole
SMILESCc1ccc(-c2cnc(Oc3ccccc3-c3nc4ccccc4s3)nc2)cc1
InChIInChI=1S/C24H17N3OS/c1-16-10-12-17(13-11-16)18-14-25-24(26-15-18)28-21-8-4-2-6-19(21)23-27-20-7-3-5-9-22(20)29-23/h2-15H,1H3
InChIKeyHJOXUMZLJOVHNH-UHFFFAOYSA-N
MW395.49 g/mol
LogP6.52
Rot. Bonds4

About 2-[2-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]-1,3-benzothiazole

2-[2-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]-1,3-benzothiazole (PubChem CID 5077722) has the molecular formula C24H17N3OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[2-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]-1,3-benzothiazole
PubChem CID5077722
Molecular FormulaC24H17N3OS
Molecular Weight395.49 g/mol
Exact Mass395.11
IUPAC Name2-[2-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]-1,3-benzothiazole
SMILESCc1ccc(-c2cnc(Oc3ccccc3-c3nc4ccccc4s3)nc2)cc1
InChIInChI=1S/C24H17N3OS/c1-16-10-12-17(13-11-16)18-14-25-24(26-15-18)28-21-8-4-2-6-19(21)23-27-20-7-3-5-9-22(20)29-23/h2-15H,1H3
InChIKeyHJOXUMZLJOVHNH-UHFFFAOYSA-N
XLogP6.52
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.49
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyphenyl]-1,3-benzothiazole
CID 3537748
[2-(1,3-benzothiazol-2-yl)phenoxy]-trimethylsilane
CID 170680401
2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole
CID 102455086
2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc
CID 143715432
2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 102361398
2-(2-methoxy-4-phenylphenyl)-1,3-benzothiazole
CID 58511530
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 141369709
2-(2,5-dimethylphenyl)-1,3-benzothiazole
CID 14365937
2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol
CID 175383915
2-(2-ethoxy-3-methoxyphenyl)-1,3-benzothiazole
CID 16766166
(2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol
CID 167990487

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]-1,3-benzothiazole (CID 5077722) is 2-[2-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]-1,3-benzothiazole is Cc1ccc(-c2cnc(Oc3ccccc3-c3nc4ccccc4s3)nc2)cc1.
What is the InChIKey of 2-[2-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]-1,3-benzothiazole?
The InChIKey is HJOXUMZLJOVHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3OS/c1-16-10-12-17(13-11-16)18-14-25-24(26-15-18)28-21-8-4-2-6-19(21)23-27-20-7-3-5-9-22(20)29-23/h2-15H,1H3.
What are the key properties of 2-[2-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]-1,3-benzothiazole?
2-[2-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]-1,3-benzothiazole has a molecular weight of 395.49 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]-1,3-benzothiazole is sourced from PubChem (CID 5077722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).