S-[[1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C16H15BrN2O2S2 — CID 168668936

IUPACS-[[1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2nc(-c3cccc(Br)c3)cs2)C1
InChIInChI=1S/C16H15BrN2O2S2/c1-10(20)22-8-11-5-15(21)19(7-11)16-18-14(9-23-16)12-3-2-4-13(17)6-12/h2-4,6,9,11H,5,7-8H2,1H3
InChIKeyUHTSTJHKMJUOLE-UHFFFAOYSA-N
MW411.35 g/mol
LogP4.21
Rot. Bonds4

About S-[[1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668936) has the molecular formula C16H15BrN2O2S2 and a molecular weight of 411.35 g/mol. Its IUPAC name is S-[[1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668936
Molecular FormulaC16H15BrN2O2S2
Molecular Weight411.35 g/mol
Exact Mass409.98
IUPAC NameS-[[1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2nc(-c3cccc(Br)c3)cs2)C1
InChIInChI=1S/C16H15BrN2O2S2/c1-10(20)22-8-11-5-15(21)19(7-11)16-18-14(9-23-16)12-3-2-4-13(17)6-12/h2-4,6,9,11H,5,7-8H2,1H3
InChIKeyUHTSTJHKMJUOLE-UHFFFAOYSA-N
XLogP4.21
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668940
S-[[1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668930
1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716177
4-(bromomethyl)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168506253
4-(bromomethyl)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168504450
S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667058
S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668062
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 168667919
4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168661338
S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668285
4-(chloromethyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168509594
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273

Frequently Asked Questions

What is the IUPAC name of S-[[1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168668936) is S-[[1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2nc(-c3cccc(Br)c3)cs2)C1.
What is the InChIKey of S-[[1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is UHTSTJHKMJUOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2S2/c1-10(20)22-8-11-5-15(21)19(7-11)16-18-14(9-23-16)12-3-2-4-13(17)6-12/h2-4,6,9,11H,5,7-8H2,1H3.
What are the key properties of S-[[1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 411.35 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).