1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

C11H8BrFN2O3S2 — CID 168716233

IUPAC1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1nc2cc(Br)ccc2s1
InChIInChI=1S/C11H8BrFN2O3S2/c12-6-1-2-9-8(3-6)14-11(19-9)15-5-7(4-10(15)16)20(13,17)18/h1-3,7H,4-5H2
InChIKeyDLBSWPPYCOPRCP-UHFFFAOYSA-N
MW379.23 g/mol
LogP2.46
Rot. Bonds2

About 1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168716233) has the molecular formula C11H8BrFN2O3S2 and a molecular weight of 379.23 g/mol. Its IUPAC name is 1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168716233
Molecular FormulaC11H8BrFN2O3S2
Molecular Weight379.23 g/mol
Exact Mass377.91
IUPAC Name1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1nc2cc(Br)ccc2s1
InChIInChI=1S/C11H8BrFN2O3S2/c12-6-1-2-9-8(3-6)14-11(19-9)15-5-7(4-10(15)16)20(13,17)18/h1-3,7H,4-5H2
InChIKeyDLBSWPPYCOPRCP-UHFFFAOYSA-N
XLogP2.46
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716236
1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one
CID 168689967
1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506318
1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714468
1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716177
1-(4-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714044
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714383
4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168689970
4-(aminomethyl)-1-(6-bromo-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168661404
1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715841
1-(2,6-dibromo-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715899
1-(5-bromo-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715532

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168716233) is 1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1c1nc2cc(Br)ccc2s1.
What is the InChIKey of 1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is DLBSWPPYCOPRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O3S2/c12-6-1-2-9-8(3-6)14-11(19-9)15-5-7(4-10(15)16)20(13,17)18/h1-3,7H,4-5H2.
What are the key properties of 1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 379.23 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168716233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).