2-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyphenyl]-1,3-benzothiazole

C21H13N3OS2 — CID 3537748

IUPAC2-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyphenyl]-1,3-benzothiazole
SMILESc1csc(-c2cnc(Oc3ccccc3-c3nc4ccccc4s3)nc2)c1
InChIInChI=1S/C21H13N3OS2/c1-3-8-17(15(6-1)20-24-16-7-2-4-9-19(16)27-20)25-21-22-12-14(13-23-21)18-10-5-11-26-18/h1-13H
InChIKeyMNTHCYLBWHKOJE-UHFFFAOYSA-N
MW387.49 g/mol
LogP6.27
Rot. Bonds4

About 2-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyphenyl]-1,3-benzothiazole

2-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyphenyl]-1,3-benzothiazole (PubChem CID 3537748) has the molecular formula C21H13N3OS2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyphenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyphenyl]-1,3-benzothiazole
PubChem CID3537748
Molecular FormulaC21H13N3OS2
Molecular Weight387.49 g/mol
Exact Mass387.05
IUPAC Name2-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyphenyl]-1,3-benzothiazole
SMILESc1csc(-c2cnc(Oc3ccccc3-c3nc4ccccc4s3)nc2)c1
InChIInChI=1S/C21H13N3OS2/c1-3-8-17(15(6-1)20-24-16-7-2-4-9-19(16)27-20)25-21-22-12-14(13-23-21)18-10-5-11-26-18/h1-13H
InChIKeyMNTHCYLBWHKOJE-UHFFFAOYSA-N
XLogP6.27
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[5-(4-methylphenyl)pyrimidin-2-yl]oxyphenyl]-1,3-benzothiazole
CID 5077722
2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc
CID 143715432
8-(5-thiophen-2-ylpyrimidin-2-yl)oxyquinoline
CID 4170100
2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 102361398
[2-(1,3-benzothiazol-2-yl)phenoxy]-trimethylsilane
CID 170680401
2-(4-chlorophenoxy)-5-thiophen-2-ylpyrimidine
CID 5065856
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole
CID 23289243
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 141369709
(2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol
CID 167990487
2-(2-ethoxy-3-methoxyphenyl)-1,3-benzothiazole
CID 16766166
dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)
CID 139119825

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyphenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyphenyl]-1,3-benzothiazole (CID 3537748) is 2-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyphenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyphenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyphenyl]-1,3-benzothiazole is c1csc(-c2cnc(Oc3ccccc3-c3nc4ccccc4s3)nc2)c1.
What is the InChIKey of 2-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyphenyl]-1,3-benzothiazole?
The InChIKey is MNTHCYLBWHKOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3OS2/c1-3-8-17(15(6-1)20-24-16-7-2-4-9-19(16)27-20)25-21-22-12-14(13-23-21)18-10-5-11-26-18/h1-13H.
What are the key properties of 2-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyphenyl]-1,3-benzothiazole?
2-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyphenyl]-1,3-benzothiazole has a molecular weight of 387.49 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-thiophen-2-ylpyrimidin-2-yl)oxyphenyl]-1,3-benzothiazole is sourced from PubChem (CID 3537748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).