S-[2-(3-acetylanilino)-2-oxoethyl] benzenecarbothioate

C17H15NO3S — CID 569361

IUPACS-[2-(3-acetylanilino)-2-oxoethyl] benzenecarbothioate
SMILESCC(=O)c1cccc(NC(=O)CSC(=O)c2ccccc2)c1
InChIInChI=1S/C17H15NO3S/c1-12(19)14-8-5-9-15(10-14)18-16(20)11-22-17(21)13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,18,20)
InChIKeyPXVBDIWTWOBFKS-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.40
Rot. Bonds5

About S-[2-(3-acetylanilino)-2-oxoethyl] benzenecarbothioate

S-[2-(3-acetylanilino)-2-oxoethyl] benzenecarbothioate (PubChem CID 569361) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is S-[2-(3-acetylanilino)-2-oxoethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-(3-acetylanilino)-2-oxoethyl] benzenecarbothioate
PubChem CID569361
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC NameS-[2-(3-acetylanilino)-2-oxoethyl] benzenecarbothioate
SMILESCC(=O)c1cccc(NC(=O)CSC(=O)c2ccccc2)c1
InChIInChI=1S/C17H15NO3S/c1-12(19)14-8-5-9-15(10-14)18-16(20)11-22-17(21)13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,18,20)
InChIKeyPXVBDIWTWOBFKS-UHFFFAOYSA-N
XLogP3.40
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[2-(3-acetylanilino)-2-oxoethyl] benzenecarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzanilide
CID 7168
Acetanilide, 3'-acetyl-2,2,2-trifluoro-
CID 673706
3-Aminobenzanilide
CID 84347
3-Oxo-3-phenylpropionanilide
CID 70398
4-Acetamidochalcone
CID 5896580
3'-Methylbenzanilide
CID 68496
N-(4-acetylphenyl)-2-sulfanylacetamide
CID 83773639
3-benzamido-N-hydroxybenzamide
CID 118796366
N-(3-Acetylphenyl)-N'-phenylurea
CID 295256
Stk238931
CID 926198
2-Benzylsulfanyl-N-m-tolyl-propionamide
CID 2889447
N,2-bis(4-methylphenyl)-2-oxoacetamide
CID 9115533

Frequently Asked Questions

What is the IUPAC name of S-[2-(3-acetylanilino)-2-oxoethyl] benzenecarbothioate?
The IUPAC name of S-[2-(3-acetylanilino)-2-oxoethyl] benzenecarbothioate (CID 569361) is S-[2-(3-acetylanilino)-2-oxoethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-(3-acetylanilino)-2-oxoethyl] benzenecarbothioate?
The canonical SMILES for S-[2-(3-acetylanilino)-2-oxoethyl] benzenecarbothioate is CC(=O)c1cccc(NC(=O)CSC(=O)c2ccccc2)c1.
What is the InChIKey of S-[2-(3-acetylanilino)-2-oxoethyl] benzenecarbothioate?
The InChIKey is PXVBDIWTWOBFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-12(19)14-8-5-9-15(10-14)18-16(20)11-22-17(21)13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,18,20).
What are the key properties of S-[2-(3-acetylanilino)-2-oxoethyl] benzenecarbothioate?
S-[2-(3-acetylanilino)-2-oxoethyl] benzenecarbothioate has a molecular weight of 313.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(3-acetylanilino)-2-oxoethyl] benzenecarbothioate is sourced from PubChem (CID 569361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).