4,6-difluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole

C17H15F2N3OS — CID 171705367

IUPAC4,6-difluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
SMILESFc1cc(F)c2nc(N3CCC(COc4ccncc4)C3)sc2c1
InChIInChI=1S/C17H15F2N3OS/c18-12-7-14(19)16-15(8-12)24-17(21-16)22-6-3-11(9-22)10-23-13-1-4-20-5-2-13/h1-2,4-5,7-8,11H,3,6,9-10H2
InChIKeyMDUNTUBQWIIIAC-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.87
Rot. Bonds4

About 4,6-difluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole

4,6-difluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole (PubChem CID 171705367) has the molecular formula C17H15F2N3OS and a molecular weight of 347.39 g/mol. Its IUPAC name is 4,6-difluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4,6-difluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
PubChem CID171705367
Molecular FormulaC17H15F2N3OS
Molecular Weight347.39 g/mol
Exact Mass347.09
IUPAC Name4,6-difluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
SMILESFc1cc(F)c2nc(N3CCC(COc4ccncc4)C3)sc2c1
InChIInChI=1S/C17H15F2N3OS/c18-12-7-14(19)16-15(8-12)24-17(21-16)22-6-3-11(9-22)10-23-13-1-4-20-5-2-13/h1-2,4-5,7-8,11H,3,6,9-10H2
InChIKeyMDUNTUBQWIIIAC-UHFFFAOYSA-N
XLogP3.87
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4,6-difluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole (CID 171705367) is 4,6-difluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4,6-difluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4,6-difluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole is Fc1cc(F)c2nc(N3CCC(COc4ccncc4)C3)sc2c1.
What is the InChIKey of 4,6-difluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
The InChIKey is MDUNTUBQWIIIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3OS/c18-12-7-14(19)16-15(8-12)24-17(21-16)22-6-3-11(9-22)10-23-13-1-4-20-5-2-13/h1-2,4-5,7-8,11H,3,6,9-10H2.
What are the key properties of 4,6-difluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
4,6-difluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole has a molecular weight of 347.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 171705367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).