2-(2,3-difluorophenyl)-N-pyrrolidin-1-yl-1,3-benzothiazol-5-amine

C17H15F2N3S — CID 130247798

IUPAC2-(2,3-difluorophenyl)-N-pyrrolidin-1-yl-1,3-benzothiazol-5-amine
SMILESFc1cccc(-c2nc3cc(NN4CCCC4)ccc3s2)c1F
InChIInChI=1S/C17H15F2N3S/c18-13-5-3-4-12(16(13)19)17-20-14-10-11(6-7-15(14)23-17)21-22-8-1-2-9-22/h3-7,10,21H,1-2,8-9H2
InChIKeyUHZJEMGXCOKZSK-UHFFFAOYSA-N
MW331.39 g/mol
LogP4.66
Rot. Bonds3

About 2-(2,3-difluorophenyl)-N-pyrrolidin-1-yl-1,3-benzothiazol-5-amine

2-(2,3-difluorophenyl)-N-pyrrolidin-1-yl-1,3-benzothiazol-5-amine (PubChem CID 130247798) has the molecular formula C17H15F2N3S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-N-pyrrolidin-1-yl-1,3-benzothiazol-5-amine.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-N-pyrrolidin-1-yl-1,3-benzothiazol-5-amine
PubChem CID130247798
Molecular FormulaC17H15F2N3S
Molecular Weight331.39 g/mol
Exact Mass331.10
IUPAC Name2-(2,3-difluorophenyl)-N-pyrrolidin-1-yl-1,3-benzothiazol-5-amine
SMILESFc1cccc(-c2nc3cc(NN4CCCC4)ccc3s2)c1F
InChIInChI=1S/C17H15F2N3S/c18-13-5-3-4-12(16(13)19)17-20-14-10-11(6-7-15(14)23-17)21-22-8-1-2-9-22/h3-7,10,21H,1-2,8-9H2
InChIKeyUHZJEMGXCOKZSK-UHFFFAOYSA-N
XLogP4.66
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-fluorophenyl)-1,3-benzothiazol-5-yl]piperidine-1-carboxamide
CID 130247403
N-[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide
CID 130270096
2-(2,3-difluorophenyl)-4-methyl-1,3-benzothiazole
CID 174756262
N-(2-phenyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide
CID 130248858
2,6-bis(2,3-difluorophenyl)-4-fluoropyridine
CID 133088897
2-(5-bromo-1,3-benzothiazol-2-yl)-3-fluorophenol
CID 136789792
3,6-bis(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42569136
5-chloro-2-(2-methylphenyl)-1,3-benzothiazole
CID 135074846
3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
CID 107795244
5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline
CID 54924634
2-(2,6-difluorophenyl)-6-methyl-1,3-benzothiazole
CID 102236318
3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline
CID 110826435

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-N-pyrrolidin-1-yl-1,3-benzothiazol-5-amine?
The IUPAC name of 2-(2,3-difluorophenyl)-N-pyrrolidin-1-yl-1,3-benzothiazol-5-amine (CID 130247798) is 2-(2,3-difluorophenyl)-N-pyrrolidin-1-yl-1,3-benzothiazol-5-amine.
What is the SMILES notation for 2-(2,3-difluorophenyl)-N-pyrrolidin-1-yl-1,3-benzothiazol-5-amine?
The canonical SMILES for 2-(2,3-difluorophenyl)-N-pyrrolidin-1-yl-1,3-benzothiazol-5-amine is Fc1cccc(-c2nc3cc(NN4CCCC4)ccc3s2)c1F.
What is the InChIKey of 2-(2,3-difluorophenyl)-N-pyrrolidin-1-yl-1,3-benzothiazol-5-amine?
The InChIKey is UHZJEMGXCOKZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3S/c18-13-5-3-4-12(16(13)19)17-20-14-10-11(6-7-15(14)23-17)21-22-8-1-2-9-22/h3-7,10,21H,1-2,8-9H2.
What are the key properties of 2-(2,3-difluorophenyl)-N-pyrrolidin-1-yl-1,3-benzothiazol-5-amine?
2-(2,3-difluorophenyl)-N-pyrrolidin-1-yl-1,3-benzothiazol-5-amine has a molecular weight of 331.39 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-N-pyrrolidin-1-yl-1,3-benzothiazol-5-amine is sourced from PubChem (CID 130247798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).