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

C13H10BrFN2O3S2 — CID 168716177

IUPAC1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C13H10BrFN2O3S2/c14-9-3-1-2-8(4-9)11-7-21-13(16-11)17-6-10(5-12(17)18)22(15,19)20/h1-4,7,10H,5-6H2
InChIKeyRFJYCSCXETXRFI-UHFFFAOYSA-N
MW405.27 g/mol
LogP2.98
Rot. Bonds3

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

1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168716177) has the molecular formula C13H10BrFN2O3S2 and a molecular weight of 405.27 g/mol. Its IUPAC name is 1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168716177
Molecular FormulaC13H10BrFN2O3S2
Molecular Weight405.27 g/mol
Exact Mass403.93
IUPAC Name1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1c1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C13H10BrFN2O3S2/c14-9-3-1-2-8(4-9)11-7-21-13(16-11)17-6-10(5-12(17)18)22(15,19)20/h1-4,7,10H,5-6H2
InChIKeyRFJYCSCXETXRFI-UHFFFAOYSA-N
XLogP2.98
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-sulfonamide
CID 168719509
S-[[1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668936
1-(5-bromo-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716233
4-(3-bromophenyl)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
CID 87466707
1-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonamide
CID 168719500
4-(bromomethyl)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168506253
1-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714468
1-(2,6-dibromo-4-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715899
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715472
4-(3-bromophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-1-yl]-1,3-thiazole
CID 87467015
1-(5-fluoro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716236
[5-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methanesulfonamide
CID 168683272

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168716177) is 1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1c1nc(-c2cccc(Br)c2)cs1.
What is the InChIKey of 1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is RFJYCSCXETXRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3S2/c14-9-3-1-2-8(4-9)11-7-21-13(16-11)17-6-10(5-12(17)18)22(15,19)20/h1-4,7,10H,5-6H2.
What are the key properties of 1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 405.27 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168716177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).