1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride

C14H12BrFN2O3S2 — CID 168714468

IUPAC1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1sc(N2CC(S(=O)(=O)F)CC2=O)nc1-c1ccc(Br)cc1
InChIInChI=1S/C14H12BrFN2O3S2/c1-8-13(9-2-4-10(15)5-3-9)17-14(22-8)18-7-11(6-12(18)19)23(16,20)21/h2-5,11H,6-7H2,1H3
InChIKeyKPSHYKUGTUEZIC-UHFFFAOYSA-N
MW419.30 g/mol
LogP3.29
Rot. Bonds3

About 1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714468) has the molecular formula C14H12BrFN2O3S2 and a molecular weight of 419.30 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714468
Molecular FormulaC14H12BrFN2O3S2
Molecular Weight419.30 g/mol
Exact Mass417.95
IUPAC Name1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1sc(N2CC(S(=O)(=O)F)CC2=O)nc1-c1ccc(Br)cc1
InChIInChI=1S/C14H12BrFN2O3S2/c1-8-13(9-2-4-10(15)5-3-9)17-14(22-8)18-7-11(6-12(18)19)23(16,20)21/h2-5,11H,6-7H2,1H3
InChIKeyKPSHYKUGTUEZIC-UHFFFAOYSA-N
XLogP3.29
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716233
[1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676065
1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715505
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
1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716177
1-(5-bromo-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715532
1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716236
1-(2,6-dibromo-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715899
1-(5-bromo-2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714445
1-(5-bromo-4,6-dimethyl-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714553
1-(6-bromo-2-chloroquinazolin-4-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715841

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714468) is 1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride is Cc1sc(N2CC(S(=O)(=O)F)CC2=O)nc1-c1ccc(Br)cc1.
What is the InChIKey of 1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is KPSHYKUGTUEZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3S2/c1-8-13(9-2-4-10(15)5-3-9)17-14(22-8)18-7-11(6-12(18)19)23(16,20)21/h2-5,11H,6-7H2,1H3.
What are the key properties of 1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 419.30 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).