1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-2,1-benzothiazole 2,2-dioxide

C18H16FN3O2S — CID 71656258

IUPAC1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-2,1-benzothiazole 2,2-dioxide
SMILESCn1cc(-c2ccc(CN3c4ccccc4CS3(=O)=O)c(F)c2)cn1
InChIInChI=1S/C18H16FN3O2S/c1-21-10-16(9-20-21)13-6-7-14(17(19)8-13)11-22-18-5-3-2-4-15(18)12-25(22,23)24/h2-10H,11-12H2,1H3
InChIKeyJAIOVDIFMXXHHR-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.08
Rot. Bonds3

About 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-2,1-benzothiazole 2,2-dioxide

1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-2,1-benzothiazole 2,2-dioxide (PubChem CID 71656258) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-2,1-benzothiazole 2,2-dioxide.

Molecular Properties

Compound Name1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-2,1-benzothiazole 2,2-dioxide
PubChem CID71656258
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-2,1-benzothiazole 2,2-dioxide
SMILESCn1cc(-c2ccc(CN3c4ccccc4CS3(=O)=O)c(F)c2)cn1
InChIInChI=1S/C18H16FN3O2S/c1-21-10-16(9-20-21)13-6-7-14(17(19)8-13)11-22-18-5-3-2-4-15(18)12-25(22,23)24/h2-10H,11-12H2,1H3
InChIKeyJAIOVDIFMXXHHR-UHFFFAOYSA-N
XLogP3.08
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-2,1-benzothiazole 2,2-dioxide?
The IUPAC name of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-2,1-benzothiazole 2,2-dioxide (CID 71656258) is 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-2,1-benzothiazole 2,2-dioxide.
What is the SMILES notation for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-2,1-benzothiazole 2,2-dioxide?
The canonical SMILES for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-2,1-benzothiazole 2,2-dioxide is Cn1cc(-c2ccc(CN3c4ccccc4CS3(=O)=O)c(F)c2)cn1.
What is the InChIKey of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-2,1-benzothiazole 2,2-dioxide?
The InChIKey is JAIOVDIFMXXHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-21-10-16(9-20-21)13-6-7-14(17(19)8-13)11-22-18-5-3-2-4-15(18)12-25(22,23)24/h2-10H,11-12H2,1H3.
What are the key properties of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-2,1-benzothiazole 2,2-dioxide?
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-2,1-benzothiazole 2,2-dioxide has a molecular weight of 357.41 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-2,1-benzothiazole 2,2-dioxide is sourced from PubChem (CID 71656258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).