2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)-1,3-benzothiazole

C19H14FN3OS — CID 46879678

IUPAC2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESFc1cc2nc(C3COc4ccccc4C3)sc2cc1-c1cn[nH]c1
InChIInChI=1S/C19H14FN3OS/c20-15-7-16-18(6-14(15)13-8-21-22-9-13)25-19(23-16)12-5-11-3-1-2-4-17(11)24-10-12/h1-4,6-9,12H,5,10H2,(H,21,22)
InChIKeySIQXAAIXYNABPH-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.54
Rot. Bonds2

About 2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)-1,3-benzothiazole

2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)-1,3-benzothiazole (PubChem CID 46879678) has the molecular formula C19H14FN3OS and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
PubChem CID46879678
Molecular FormulaC19H14FN3OS
Molecular Weight351.41 g/mol
Exact Mass351.08
IUPAC Name2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESFc1cc2nc(C3COc4ccccc4C3)sc2cc1-c1cn[nH]c1
InChIInChI=1S/C19H14FN3OS/c20-15-7-16-18(6-14(15)13-8-21-22-9-13)25-19(23-16)12-5-11-3-1-2-4-17(11)24-10-12/h1-4,6-9,12H,5,10H2,(H,21,22)
InChIKeySIQXAAIXYNABPH-UHFFFAOYSA-N
XLogP4.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)-1,3-benzothiazole (CID 46879678) is 2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)-1,3-benzothiazole is Fc1cc2nc(C3COc4ccccc4C3)sc2cc1-c1cn[nH]c1.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The InChIKey is SIQXAAIXYNABPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3OS/c20-15-7-16-18(6-14(15)13-8-21-22-9-13)25-19(23-16)12-5-11-3-1-2-4-17(11)24-10-12/h1-4,6-9,12H,5,10H2,(H,21,22).
What are the key properties of 2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)-1,3-benzothiazole?
2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)-1,3-benzothiazole has a molecular weight of 351.41 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-3-yl)-5-fluoro-6-(1H-pyrazol-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 46879678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).