[2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

C20H19N5O3S — CID 7908942

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCSc1cccc(NC(=O)COC(=O)/C(=C/c2ccccc2)n2nnnc2C)c1
InChIInChI=1S/C20H19N5O3S/c1-14-22-23-24-25(14)18(11-15-7-4-3-5-8-15)20(27)28-13-19(26)21-16-9-6-10-17(12-16)29-2/h3-12H,13H2,1-2H3,(H,21,26)/b18-11-
InChIKeySTTUDEOSNKDGOW-WQRHYEAKSA-N
MW409.47 g/mol
LogP2.88
Rot. Bonds7

About [2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (PubChem CID 7908942) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
PubChem CID7908942
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCSc1cccc(NC(=O)COC(=O)/C(=C/c2ccccc2)n2nnnc2C)c1
InChIInChI=1S/C20H19N5O3S/c1-14-22-23-24-25(14)18(11-15-7-4-3-5-8-15)20(27)28-13-19(26)21-16-9-6-10-17(12-16)29-2/h3-12H,13H2,1-2H3,(H,21,26)/b18-11-
InChIKeySTTUDEOSNKDGOW-WQRHYEAKSA-N
XLogP2.88
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate 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

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 4600545
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8000110
[2-(2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556938
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572832
[2-(2-acetylanilino)-2-oxoethyl] 2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 71953083
2-oxopropyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908907
(4-methylsulfanylphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7557012
[2-oxo-2-(2-phenoxyanilino)ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 29324548
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6519339
[2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284877
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8896476
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908870

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (CID 7908942) is [2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is CSc1cccc(NC(=O)COC(=O)/C(=C/c2ccccc2)n2nnnc2C)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The InChIKey is STTUDEOSNKDGOW-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-14-22-23-24-25(14)18(11-15-7-4-3-5-8-15)20(27)28-13-19(26)21-16-9-6-10-17(12-16)29-2/h3-12H,13H2,1-2H3,(H,21,26)/b18-11-.
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate has a molecular weight of 409.47 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 7908942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).