2-[[4-(3,5-dimethylpyrazol-1-yl)-3-methylphenoxy]methyl]-1,3-benzothiazole

C20H19N3OS — CID 139801758

IUPAC2-[[4-(3,5-dimethylpyrazol-1-yl)-3-methylphenoxy]methyl]-1,3-benzothiazole
SMILESCc1cc(C)n(-c2ccc(OCc3nc4ccccc4s3)cc2C)n1
InChIInChI=1S/C20H19N3OS/c1-13-10-16(8-9-18(13)23-15(3)11-14(2)22-23)24-12-20-21-17-6-4-5-7-19(17)25-20/h4-11H,12H2,1-3H3
InChIKeyNHZIQCNDIQQOQW-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.99
Rot. Bonds4

About 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-methylphenoxy]methyl]-1,3-benzothiazole

2-[[4-(3,5-dimethylpyrazol-1-yl)-3-methylphenoxy]methyl]-1,3-benzothiazole (PubChem CID 139801758) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-methylphenoxy]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-(3,5-dimethylpyrazol-1-yl)-3-methylphenoxy]methyl]-1,3-benzothiazole
PubChem CID139801758
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name2-[[4-(3,5-dimethylpyrazol-1-yl)-3-methylphenoxy]methyl]-1,3-benzothiazole
SMILESCc1cc(C)n(-c2ccc(OCc3nc4ccccc4s3)cc2C)n1
InChIInChI=1S/C20H19N3OS/c1-13-10-16(8-9-18(13)23-15(3)11-14(2)22-23)24-12-20-21-17-6-4-5-7-19(17)25-20/h4-11H,12H2,1-3H3
InChIKeyNHZIQCNDIQQOQW-UHFFFAOYSA-N
XLogP4.99
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-methylphenoxy]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-methylphenoxy]methyl]-1,3-benzothiazole (CID 139801758) is 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-methylphenoxy]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-methylphenoxy]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-methylphenoxy]methyl]-1,3-benzothiazole is Cc1cc(C)n(-c2ccc(OCc3nc4ccccc4s3)cc2C)n1.
What is the InChIKey of 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-methylphenoxy]methyl]-1,3-benzothiazole?
The InChIKey is NHZIQCNDIQQOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-13-10-16(8-9-18(13)23-15(3)11-14(2)22-23)24-12-20-21-17-6-4-5-7-19(17)25-20/h4-11H,12H2,1-3H3.
What are the key properties of 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-methylphenoxy]methyl]-1,3-benzothiazole?
2-[[4-(3,5-dimethylpyrazol-1-yl)-3-methylphenoxy]methyl]-1,3-benzothiazole has a molecular weight of 349.46 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,5-dimethylpyrazol-1-yl)-3-methylphenoxy]methyl]-1,3-benzothiazole is sourced from PubChem (CID 139801758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).