2-[2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]-1,3-benzothiazole

C26H17N3OS — CID 4070778

IUPAC2-[2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]-1,3-benzothiazole
SMILESC(=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2s1
InChIInChI=1S/C26H17N3OS/c1-2-9-20(10-3-1)29-17-19(14-15-25-27-21-11-5-7-13-24(21)31-25)26(28-29)23-16-18-8-4-6-12-22(18)30-23/h1-17H
InChIKeyOTJYYQSKWQAFMH-UHFFFAOYSA-N
MW419.51 g/mol
LogP7.07
Rot. Bonds4

About 2-[2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]-1,3-benzothiazole

2-[2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]-1,3-benzothiazole (PubChem CID 4070778) has the molecular formula C26H17N3OS and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]-1,3-benzothiazole
PubChem CID4070778
Molecular FormulaC26H17N3OS
Molecular Weight419.51 g/mol
Exact Mass419.11
IUPAC Name2-[2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]-1,3-benzothiazole
SMILESC(=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2s1
InChIInChI=1S/C26H17N3OS/c1-2-9-20(10-3-1)29-17-19(14-15-25-27-21-11-5-7-13-24(21)31-25)26(28-29)23-16-18-8-4-6-12-22(18)30-23/h1-17H
InChIKeyOTJYYQSKWQAFMH-UHFFFAOYSA-N
XLogP7.07
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]-1,3-benzothiazole (CID 4070778) is 2-[2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]-1,3-benzothiazole is C(=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1nc2ccccc2s1.
What is the InChIKey of 2-[2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]-1,3-benzothiazole?
The InChIKey is OTJYYQSKWQAFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3OS/c1-2-9-20(10-3-1)29-17-19(14-15-25-27-21-11-5-7-13-24(21)31-25)26(28-29)23-16-18-8-4-6-12-22(18)30-23/h1-17H.
What are the key properties of 2-[2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]-1,3-benzothiazole?
2-[2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]-1,3-benzothiazole has a molecular weight of 419.51 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 4070778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).