4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole

C14H17FN2S — CID 163348320

IUPAC4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole
SMILESCCc1cccc2sc(N3CCC(CF)C3)nc12
InChIInChI=1S/C14H17FN2S/c1-2-11-4-3-5-12-13(11)16-14(18-12)17-7-6-10(8-15)9-17/h3-5,10H,2,6-9H2,1H3
InChIKeyIPHWUFRZGZXCSU-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.65
Rot. Bonds3

About 4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole

4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole (PubChem CID 163348320) has the molecular formula C14H17FN2S and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole
PubChem CID163348320
Molecular FormulaC14H17FN2S
Molecular Weight264.37 g/mol
Exact Mass264.11
IUPAC Name4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole
SMILESCCc1cccc2sc(N3CCC(CF)C3)nc12
InChIInChI=1S/C14H17FN2S/c1-2-11-4-3-5-12-13(11)16-14(18-12)17-7-6-10(8-15)9-17/h3-5,10H,2,6-9H2,1H3
InChIKeyIPHWUFRZGZXCSU-UHFFFAOYSA-N
XLogP3.65
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166603541
1-(4-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 172900683
2-[1-(4-ethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172902679
4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081618
2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,5-dimethyl-1,3-benzothiazole
CID 16941475
2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 16941476
1-(4-ethyl-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
CID 56724806
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethyl-1,3-benzothiazole
CID 121081620
2-(4-benzylpiperazin-1-yl)-4-ethyl-1,3-benzothiazole
CID 90601926
N-[1-(4-ethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1-methylpyrazole-3-carboxamide
CID 171997771
4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole
CID 163353159
4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
CID 171705378

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole (CID 163348320) is 4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole is CCc1cccc2sc(N3CCC(CF)C3)nc12.
What is the InChIKey of 4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
The InChIKey is IPHWUFRZGZXCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2S/c1-2-11-4-3-5-12-13(11)16-14(18-12)17-7-6-10(8-15)9-17/h3-5,10H,2,6-9H2,1H3.
What are the key properties of 4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole?
4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole has a molecular weight of 264.37 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 163348320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).