S-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C14H13BrN2O2S2 — CID 168668408

IUPACS-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc3ncsc3c2Br)C1
InChIInChI=1S/C14H13BrN2O2S2/c1-8(18)20-6-9-4-12(19)17(5-9)11-3-2-10-14(13(11)15)21-7-16-10/h2-3,7,9H,4-6H2,1H3
InChIKeyVCKSDYFOLFDNQJ-UHFFFAOYSA-N
MW385.31 g/mol
LogP3.69
Rot. Bonds3

About S-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668408) has the molecular formula C14H13BrN2O2S2 and a molecular weight of 385.31 g/mol. Its IUPAC name is S-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668408
Molecular FormulaC14H13BrN2O2S2
Molecular Weight385.31 g/mol
Exact Mass383.96
IUPAC NameS-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc3ncsc3c2Br)C1
InChIInChI=1S/C14H13BrN2O2S2/c1-8(18)20-6-9-4-12(19)17(5-9)11-3-2-10-14(13(11)15)21-7-16-10/h2-3,7,9H,4-6H2,1H3
InChIKeyVCKSDYFOLFDNQJ-UHFFFAOYSA-N
XLogP3.69
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 53.69
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

1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505735
S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667058
1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712576
S-[[1-(4-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668471
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273
S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668062
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid
CID 168668349
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid
CID 168668381
S-[[1-(5-bromoisoquinolin-8-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668048
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
S-[[1-(2-fluoro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668884
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 168666732

Frequently Asked Questions

What is the IUPAC name of S-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168668408) is S-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2ccc3ncsc3c2Br)C1.
What is the InChIKey of S-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is VCKSDYFOLFDNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S2/c1-8(18)20-6-9-4-12(19)17(5-9)11-3-2-10-14(13(11)15)21-7-16-10/h2-3,7,9H,4-6H2,1H3.
What are the key properties of S-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 385.31 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(7-bromo-1,3-benzothiazol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).