2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole

C29H21N3OS — CID 139801756

IUPAC2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3ccccc3)n(-c3ccc(OCc4nc5ccccc5s4)cc3)n2)cc1
InChIInChI=1S/C29H21N3OS/c1-3-9-21(10-4-1)26-19-27(22-11-5-2-6-12-22)32(31-26)23-15-17-24(18-16-23)33-20-29-30-25-13-7-8-14-28(25)34-29/h1-19H,20H2
InChIKeyFSSDUOIZNNNUAJ-UHFFFAOYSA-N
MW459.57 g/mol
LogP7.39
Rot. Bonds6

About 2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole

2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole (PubChem CID 139801756) has the molecular formula C29H21N3OS and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole
PubChem CID139801756
Molecular FormulaC29H21N3OS
Molecular Weight459.57 g/mol
Exact Mass459.14
IUPAC Name2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3ccccc3)n(-c3ccc(OCc4nc5ccccc5s4)cc3)n2)cc1
InChIInChI=1S/C29H21N3OS/c1-3-9-21(10-4-1)26-19-27(22-11-5-2-6-12-22)32(31-26)23-15-17-24(18-16-23)33-20-29-30-25-13-7-8-14-28(25)34-29/h1-19H,20H2
InChIKeyFSSDUOIZNNNUAJ-UHFFFAOYSA-N
XLogP7.39
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 139801721
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pyridin-2-one
CID 139801837
2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole
CID 139801893
2-[[4-(6-methyl-2-pyridinyl)phenoxy]methyl]-1,3-benzothiazole
CID 139801734
1,3,5-triphenylpyrazole
CID 626614
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]hydrazine
CID 139801727
2-[(3-iodophenoxy)methyl]-1,3-benzothiazole
CID 113218110
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid
CID 18956577
2-[[4-(5-methoxy-4-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-1,3-benzothiazole
CID 139801855
2-(1,3-benzothiazol-2-ylmethyl)-6-phenylpyridazin-3-one
CID 47060976
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole (CID 139801756) is 2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole is c1ccc(-c2cc(-c3ccccc3)n(-c3ccc(OCc4nc5ccccc5s4)cc3)n2)cc1.
What is the InChIKey of 2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole?
The InChIKey is FSSDUOIZNNNUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3OS/c1-3-9-21(10-4-1)26-19-27(22-11-5-2-6-12-22)32(31-26)23-15-17-24(18-16-23)33-20-29-30-25-13-7-8-14-28(25)34-29/h1-19H,20H2.
What are the key properties of 2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole?
2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole has a molecular weight of 459.57 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,5-diphenylpyrazol-1-yl)phenoxy]methyl]-1,3-benzothiazole is sourced from PubChem (CID 139801756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).