4-fluoro-N-(5-methyl-2-pyrrolidin-1-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine

C18H18FN3O2S — CID 175495932

IUPAC4-fluoro-N-(5-methyl-2-pyrrolidin-1-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1ccc(N2CCCC2)c(NC2=NS(=O)(=O)c3cccc(F)c32)c1
InChIInChI=1S/C18H18FN3O2S/c1-12-7-8-15(22-9-2-3-10-22)14(11-12)20-18-17-13(19)5-4-6-16(17)25(23,24)21-18/h4-8,11H,2-3,9-10H2,1H3,(H,20,21)
InChIKeyUVNFHYMSNQSNQD-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.30
Rot. Bonds2

About 4-fluoro-N-(5-methyl-2-pyrrolidin-1-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine

4-fluoro-N-(5-methyl-2-pyrrolidin-1-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 175495932) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-fluoro-N-(5-methyl-2-pyrrolidin-1-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name4-fluoro-N-(5-methyl-2-pyrrolidin-1-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID175495932
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name4-fluoro-N-(5-methyl-2-pyrrolidin-1-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESCc1ccc(N2CCCC2)c(NC2=NS(=O)(=O)c3cccc(F)c32)c1
InChIInChI=1S/C18H18FN3O2S/c1-12-7-8-15(22-9-2-3-10-22)14(11-12)20-18-17-13(19)5-4-6-16(17)25(23,24)21-18/h4-8,11H,2-3,9-10H2,1H3,(H,20,21)
InChIKeyUVNFHYMSNQSNQD-UHFFFAOYSA-N
XLogP3.30
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(5-methyl-2-pyrrolidin-1-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of 4-fluoro-N-(5-methyl-2-pyrrolidin-1-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine (CID 175495932) is 4-fluoro-N-(5-methyl-2-pyrrolidin-1-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for 4-fluoro-N-(5-methyl-2-pyrrolidin-1-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for 4-fluoro-N-(5-methyl-2-pyrrolidin-1-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is Cc1ccc(N2CCCC2)c(NC2=NS(=O)(=O)c3cccc(F)c32)c1.
What is the InChIKey of 4-fluoro-N-(5-methyl-2-pyrrolidin-1-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is UVNFHYMSNQSNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-12-7-8-15(22-9-2-3-10-22)14(11-12)20-18-17-13(19)5-4-6-16(17)25(23,24)21-18/h4-8,11H,2-3,9-10H2,1H3,(H,20,21).
What are the key properties of 4-fluoro-N-(5-methyl-2-pyrrolidin-1-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine?
4-fluoro-N-(5-methyl-2-pyrrolidin-1-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 359.43 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(5-methyl-2-pyrrolidin-1-ylphenyl)-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 175495932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).