S-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate

C20H18N2O2S2 — CID 16949174

IUPACS-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1
InChIInChI=1S/C20H18N2O2S2/c1-14(23)25-13-19(24)22-20-21-18(12-26-20)17-9-7-16(8-10-17)11-15-5-3-2-4-6-15/h2-10,12H,11,13H2,1H3,(H,21,22,24)
InChIKeyXYUMXKPSHQHBOG-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.62
Rot. Bonds6

About S-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate

S-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate (PubChem CID 16949174) has the molecular formula C20H18N2O2S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is S-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate
PubChem CID16949174
Molecular FormulaC20H18N2O2S2
Molecular Weight382.51 g/mol
Exact Mass382.08
IUPAC NameS-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1
InChIInChI=1S/C20H18N2O2S2/c1-14(23)25-13-19(24)22-20-21-18(12-26-20)17-9-7-16(8-10-17)11-15-5-3-2-4-6-15/h2-10,12H,11,13H2,1H3,(H,21,22,24)
InChIKeyXYUMXKPSHQHBOG-UHFFFAOYSA-N
XLogP4.62
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate 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

N-[4-(4-benzylphenyl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 43951129
N-[4-(4-benzylphenyl)-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 41145879
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-2-phenylacetamide
CID 108762419
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 26893874
2-(4-ethylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 43951133
(2R)-2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylpropanoic acid
CID 2341123
3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 840341
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] carbamimidothioate;hydrochloride
CID 171150561
1-[4-(4-benzylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)urea
CID 121080622
N-[4-(4-benzylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbenzamide
CID 16799686
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7918142
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3971135

Frequently Asked Questions

What is the IUPAC name of S-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate (CID 16949174) is S-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1.
What is the InChIKey of S-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate?
The InChIKey is XYUMXKPSHQHBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S2/c1-14(23)25-13-19(24)22-20-21-18(12-26-20)17-9-7-16(8-10-17)11-15-5-3-2-4-6-15/h2-10,12H,11,13H2,1H3,(H,21,22,24).
What are the key properties of S-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate?
S-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate has a molecular weight of 382.51 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[4-(4-benzylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 16949174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).