N-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-1,1-dioxo-1,2-benzothiazol-3-amine

C17H14F3N3O2S — CID 175495936

IUPACN-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccccc2N2CCC(F)(F)C2)c2c(F)cccc21
InChIInChI=1S/C17H14F3N3O2S/c18-11-4-3-7-14-15(11)16(22-26(14,24)25)21-12-5-1-2-6-13(12)23-9-8-17(19,20)10-23/h1-7H,8-10H2,(H,21,22)
InChIKeyYJZAABKDSLVZSR-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.23
Rot. Bonds2

About N-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-1,1-dioxo-1,2-benzothiazol-3-amine

N-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 175495936) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is N-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID175495936
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC NameN-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2ccccc2N2CCC(F)(F)C2)c2c(F)cccc21
InChIInChI=1S/C17H14F3N3O2S/c18-11-4-3-7-14-15(11)16(22-26(14,24)25)21-12-5-1-2-6-13(12)23-9-8-17(19,20)10-23/h1-7H,8-10H2,(H,21,22)
InChIKeyYJZAABKDSLVZSR-UHFFFAOYSA-N
XLogP3.23
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-1,1-dioxo-1,2-benzothiazol-3-amine (CID 175495936) is N-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-1,1-dioxo-1,2-benzothiazol-3-amine is O=S1(=O)N=C(Nc2ccccc2N2CCC(F)(F)C2)c2c(F)cccc21.
What is the InChIKey of N-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is YJZAABKDSLVZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c18-11-4-3-7-14-15(11)16(22-26(14,24)25)21-12-5-1-2-6-13(12)23-9-8-17(19,20)10-23/h1-7H,8-10H2,(H,21,22).
What are the key properties of N-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-1,1-dioxo-1,2-benzothiazol-3-amine?
N-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 381.38 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-4-fluoro-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 175495936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).