4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole

C12H13FN2S — CID 84628386

IUPAC4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
SMILESFc1cccc2sc(CC3CCNC3)nc12
InChIInChI=1S/C12H13FN2S/c13-9-2-1-3-10-12(9)15-11(16-10)6-8-4-5-14-7-8/h1-3,8,14H,4-7H2
InChIKeySMKMEBVCIVRVCX-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.59
Rot. Bonds2

About 4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole

4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole (PubChem CID 84628386) has the molecular formula C12H13FN2S and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
PubChem CID84628386
Molecular FormulaC12H13FN2S
Molecular Weight236.31 g/mol
Exact Mass236.08
IUPAC Name4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
SMILESFc1cccc2sc(CC3CCNC3)nc12
InChIInChI=1S/C12H13FN2S/c13-9-2-1-3-10-12(9)15-11(16-10)6-8-4-5-14-7-8/h1-3,8,14H,4-7H2
InChIKeySMKMEBVCIVRVCX-UHFFFAOYSA-N
XLogP2.59
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
CID 84632613
2-(2-fluorophenyl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 116888776
3-[(2-chloro-3-fluorophenyl)methyl]pyrrolidine
CID 84783122
2-(4-fluoro-1,3-benzothiazol-2-yl)-1-[(2S)-piperidin-2-yl]ethanone;hydrochloride
CID 162211445
5-methyl-2-(pyrrolidin-3-ylmethyl)-4-(1H-pyrrol-2-yl)-1,3-thiazole
CID 116829024
4,7-dimethyl-2-(piperidin-3-ylmethyl)-1,3-benzothiazole
CID 84638390
(3R)-3-[(4-fluorophenyl)methyl]pyrrolidine
CID 86309434
2-propyl-4-pyrrolidin-3-yloxy-1,3-benzothiazole
CID 82190228
6-bromo-2-(piperidin-3-ylmethyl)-1,3-benzothiazole
CID 79533850
7-fluoro-3-methyl-2-(pyrrolidin-3-ylmethyl)indazole
CID 84796113
2-chloro-8-fluoro-3-(pyrrolidin-3-ylmethyl)quinazolin-4-one
CID 117264662
1-ethyl-4-fluoro-2-(piperidin-3-ylmethyl)benzimidazole
CID 62690625

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole (CID 84628386) is 4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole is Fc1cccc2sc(CC3CCNC3)nc12.
What is the InChIKey of 4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole?
The InChIKey is SMKMEBVCIVRVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S/c13-9-2-1-3-10-12(9)15-11(16-10)6-8-4-5-14-7-8/h1-3,8,14H,4-7H2.
What are the key properties of 4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole?
4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole has a molecular weight of 236.31 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 84628386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).