2-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole

C19H17N3OS — CID 70908888

IUPAC2-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESCOc1cccc(CCc2nc3ccc(-c4cn[nH]c4)cc3s2)c1
InChIInChI=1S/C19H17N3OS/c1-23-16-4-2-3-13(9-16)5-8-19-22-17-7-6-14(10-18(17)24-19)15-11-20-21-12-15/h2-4,6-7,9-12H,5,8H2,1H3,(H,20,21)
InChIKeyCQJBVHDLYNDGKX-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.48
Rot. Bonds5

About 2-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole

2-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole (PubChem CID 70908888) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
PubChem CID70908888
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name2-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESCOc1cccc(CCc2nc3ccc(-c4cn[nH]c4)cc3s2)c1
InChIInChI=1S/C19H17N3OS/c1-23-16-4-2-3-13(9-16)5-8-19-22-17-7-6-14(10-18(17)24-19)15-11-20-21-12-15/h2-4,6-7,9-12H,5,8H2,1H3,(H,20,21)
InChIKeyCQJBVHDLYNDGKX-UHFFFAOYSA-N
XLogP4.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole (CID 70908888) is 2-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole is COc1cccc(CCc2nc3ccc(-c4cn[nH]c4)cc3s2)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The InChIKey is CQJBVHDLYNDGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-23-16-4-2-3-13(9-16)5-8-19-22-17-7-6-14(10-18(17)24-19)15-11-20-21-12-15/h2-4,6-7,9-12H,5,8H2,1H3,(H,20,21).
What are the key properties of 2-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
2-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole has a molecular weight of 335.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 70908888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).