6-[2-(4-fluoro-3-methylphenyl)-5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-benzothiazole

C22H15FN4S — CID 90095732

IUPAC6-[2-(4-fluoro-3-methylphenyl)-5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-benzothiazole
SMILESCc1cc(-c2ncc(-c3cn[nH]c3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C22H15FN4S/c1-13-6-15(2-4-19(13)23)22-18(7-16(9-24-22)17-10-26-27-11-17)14-3-5-20-21(8-14)28-12-25-20/h2-12H,1H3,(H,26,27)
InChIKeyMSBHSYIYMZMZQA-UHFFFAOYSA-N
MW386.46 g/mol
LogP5.86
Rot. Bonds3

About 6-[2-(4-fluoro-3-methylphenyl)-5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-benzothiazole

6-[2-(4-fluoro-3-methylphenyl)-5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-benzothiazole (PubChem CID 90095732) has the molecular formula C22H15FN4S and a molecular weight of 386.46 g/mol. Its IUPAC name is 6-[2-(4-fluoro-3-methylphenyl)-5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[2-(4-fluoro-3-methylphenyl)-5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-benzothiazole
PubChem CID90095732
Molecular FormulaC22H15FN4S
Molecular Weight386.46 g/mol
Exact Mass386.10
IUPAC Name6-[2-(4-fluoro-3-methylphenyl)-5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-benzothiazole
SMILESCc1cc(-c2ncc(-c3cn[nH]c3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C22H15FN4S/c1-13-6-15(2-4-19(13)23)22-18(7-16(9-24-22)17-10-26-27-11-17)14-3-5-20-21(8-14)28-12-25-20/h2-12H,1H3,(H,26,27)
InChIKeyMSBHSYIYMZMZQA-UHFFFAOYSA-N
XLogP5.86
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluoro-3-methylphenyl)-5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 6-[2-(4-fluoro-3-methylphenyl)-5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-benzothiazole (CID 90095732) is 6-[2-(4-fluoro-3-methylphenyl)-5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 6-[2-(4-fluoro-3-methylphenyl)-5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 6-[2-(4-fluoro-3-methylphenyl)-5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-benzothiazole is Cc1cc(-c2ncc(-c3cn[nH]c3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 6-[2-(4-fluoro-3-methylphenyl)-5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-benzothiazole?
The InChIKey is MSBHSYIYMZMZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4S/c1-13-6-15(2-4-19(13)23)22-18(7-16(9-24-22)17-10-26-27-11-17)14-3-5-20-21(8-14)28-12-25-20/h2-12H,1H3,(H,26,27).
What are the key properties of 6-[2-(4-fluoro-3-methylphenyl)-5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-benzothiazole?
6-[2-(4-fluoro-3-methylphenyl)-5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-benzothiazole has a molecular weight of 386.46 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluoro-3-methylphenyl)-5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 90095732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).