1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone

C24H16N4O2S — CID 58327662

IUPAC1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone
SMILESCc1cc(-c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)ccn1
InChIInChI=1S/C24H16N4O2S/c1-15-14-17(10-11-25-15)21-23(27-13-12-26-21)30-18-8-6-16(7-9-18)22(29)24-28-19-4-2-3-5-20(19)31-24/h2-14H,1H3
InChIKeyIZYKZSRTVYTOLF-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.48
Rot. Bonds5

About 1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone

1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone (PubChem CID 58327662) has the molecular formula C24H16N4O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone
PubChem CID58327662
Molecular FormulaC24H16N4O2S
Molecular Weight424.49 g/mol
Exact Mass424.10
IUPAC Name1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone
SMILESCc1cc(-c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)ccn1
InChIInChI=1S/C24H16N4O2S/c1-15-14-17(10-11-25-15)21-23(27-13-12-26-21)30-18-8-6-16(7-9-18)22(29)24-28-19-4-2-3-5-20(19)31-24/h2-14H,1H3
InChIKeyIZYKZSRTVYTOLF-UHFFFAOYSA-N
XLogP5.48
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone (CID 58327662) is 1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone is Cc1cc(-c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4s3)cc2)ccn1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone?
The InChIKey is IZYKZSRTVYTOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O2S/c1-15-14-17(10-11-25-15)21-23(27-13-12-26-21)30-18-8-6-16(7-9-18)22(29)24-28-19-4-2-3-5-20(19)31-24/h2-14H,1H3.
What are the key properties of 1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone?
1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone has a molecular weight of 424.49 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 58327662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).