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

C23H17N3OS — CID 2410162

IUPAC2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H17N3OS/c1-27-18-13-11-16(12-14-18)22-19(15-26(25-22)17-7-3-2-4-8-17)23-24-20-9-5-6-10-21(20)28-23/h2-15H,1H3
InChIKeyUVBMTTBMGZTRTL-UHFFFAOYSA-N
MW383.48 g/mol
LogP5.82
Rot. Bonds4

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

2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole (PubChem CID 2410162) has the molecular formula C23H17N3OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole
PubChem CID2410162
Molecular FormulaC23H17N3OS
Molecular Weight383.48 g/mol
Exact Mass383.11
IUPAC Name2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H17N3OS/c1-27-18-13-11-16(12-14-18)22-19(15-26(25-22)17-7-3-2-4-8-17)23-24-20-9-5-6-10-21(20)28-23/h2-15H,1H3
InChIKeyUVBMTTBMGZTRTL-UHFFFAOYSA-N
XLogP5.82
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole (CID 2410162) is 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole is COc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole?
The InChIKey is UVBMTTBMGZTRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3OS/c1-27-18-13-11-16(12-14-18)22-19(15-26(25-22)17-7-3-2-4-8-17)23-24-20-9-5-6-10-21(20)28-23/h2-15H,1H3.
What are the key properties of 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole?
2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole has a molecular weight of 383.48 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 2410162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).