2-[(1-phenyl-5-propan-2-ylpyrazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide

C20H21N3O2S — CID 132609277

IUPAC2-[(1-phenyl-5-propan-2-ylpyrazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESCC(C)c1cc(CN2Cc3ccccc3S2(=O)=O)nn1-c1ccccc1
InChIInChI=1S/C20H21N3O2S/c1-15(2)19-12-17(21-23(19)18-9-4-3-5-10-18)14-22-13-16-8-6-7-11-20(16)26(22,24)25/h3-12,15H,13-14H2,1-2H3
InChIKeyZVWTWMKAOFXEDR-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.70
Rot. Bonds4

About 2-[(1-phenyl-5-propan-2-ylpyrazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide

2-[(1-phenyl-5-propan-2-ylpyrazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide (PubChem CID 132609277) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[(1-phenyl-5-propan-2-ylpyrazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name2-[(1-phenyl-5-propan-2-ylpyrazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
PubChem CID132609277
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-[(1-phenyl-5-propan-2-ylpyrazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
SMILESCC(C)c1cc(CN2Cc3ccccc3S2(=O)=O)nn1-c1ccccc1
InChIInChI=1S/C20H21N3O2S/c1-15(2)19-12-17(21-23(19)18-9-4-3-5-10-18)14-22-13-16-8-6-7-11-20(16)26(22,24)25/h3-12,15H,13-14H2,1-2H3
InChIKeyZVWTWMKAOFXEDR-UHFFFAOYSA-N
XLogP3.70
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyl-5-propan-2-ylpyrazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 2-[(1-phenyl-5-propan-2-ylpyrazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide (CID 132609277) is 2-[(1-phenyl-5-propan-2-ylpyrazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 2-[(1-phenyl-5-propan-2-ylpyrazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 2-[(1-phenyl-5-propan-2-ylpyrazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide is CC(C)c1cc(CN2Cc3ccccc3S2(=O)=O)nn1-c1ccccc1.
What is the InChIKey of 2-[(1-phenyl-5-propan-2-ylpyrazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide?
The InChIKey is ZVWTWMKAOFXEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-15(2)19-12-17(21-23(19)18-9-4-3-5-10-18)14-22-13-16-8-6-7-11-20(16)26(22,24)25/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 2-[(1-phenyl-5-propan-2-ylpyrazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide?
2-[(1-phenyl-5-propan-2-ylpyrazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide has a molecular weight of 367.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyl-5-propan-2-ylpyrazol-3-yl)methyl]-3H-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 132609277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).