S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate

C17H14N2O2S2 — CID 16949140

IUPACS-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C17H14N2O2S2/c1-11(20)22-10-16(21)18-13-6-4-5-12(9-13)17-19-14-7-2-3-8-15(14)23-17/h2-9H,10H2,1H3,(H,18,21)
InChIKeyOPSILCKRSKILFR-UHFFFAOYSA-N
MW342.45 g/mol
LogP4.18
Rot. Bonds4

About S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate

S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate (PubChem CID 16949140) has the molecular formula C17H14N2O2S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
PubChem CID16949140
Molecular FormulaC17H14N2O2S2
Molecular Weight342.45 g/mol
Exact Mass342.05
IUPAC NameS-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C17H14N2O2S2/c1-11(20)22-10-16(21)18-13-6-4-5-12(9-13)17-19-14-7-2-3-8-15(14)23-17/h2-9H,10H2,1H3,(H,18,21)
InChIKeyOPSILCKRSKILFR-UHFFFAOYSA-N
XLogP4.18
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 3454814
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8610050
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 16849367
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911452
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
tert-butyl N-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-methylcarbamate
CID 56520607
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 5016157
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide
CID 40723014
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(2-oxoazepan-1-yl)acetamide
CID 34289832
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide
CID 70815255

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate (CID 16949140) is S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)Nc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate?
The InChIKey is OPSILCKRSKILFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S2/c1-11(20)22-10-16(21)18-13-6-4-5-12(9-13)17-19-14-7-2-3-8-15(14)23-17/h2-9H,10H2,1H3,(H,18,21).
What are the key properties of S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate?
S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate has a molecular weight of 342.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 16949140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).