methyl 2-hydroxy-3-[(3-phenyl-2-sulfanylidenepropanethioyl)amino]propanoate

C13H15NO3S2 — CID 54510492

IUPACmethyl 2-hydroxy-3-[(3-phenyl-2-sulfanylidenepropanethioyl)amino]propanoate
SMILESCOC(=O)C(O)CNC(=S)C(=S)Cc1ccccc1
InChIInChI=1S/C13H15NO3S2/c1-17-13(16)10(15)8-14-12(19)11(18)7-9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3,(H,14,19)
InChIKeyYITKCMJSPPMQCW-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.05
Rot. Bonds6

About methyl 2-hydroxy-3-[(3-phenyl-2-sulfanylidenepropanethioyl)amino]propanoate

methyl 2-hydroxy-3-[(3-phenyl-2-sulfanylidenepropanethioyl)amino]propanoate (PubChem CID 54510492) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[(3-phenyl-2-sulfanylidenepropanethioyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[(3-phenyl-2-sulfanylidenepropanethioyl)amino]propanoate
PubChem CID54510492
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Namemethyl 2-hydroxy-3-[(3-phenyl-2-sulfanylidenepropanethioyl)amino]propanoate
SMILESCOC(=O)C(O)CNC(=S)C(=S)Cc1ccccc1
InChIInChI=1S/C13H15NO3S2/c1-17-13(16)10(15)8-14-12(19)11(18)7-9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3,(H,14,19)
InChIKeyYITKCMJSPPMQCW-UHFFFAOYSA-N
XLogP1.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-hydroxy-3-[(3-phenyl-2-sulfanylidenepropanethioyl)amino]propanoate 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

methyl (2R)-3-benzamido-2-hydroxypropanoate
CID 100946416
methyl 2-hydroxy-3-[(2-phenylmethoxyacetyl)amino]propanoate
CID 103957951
methyl 2-hydroxy-3-[[2-(3-methylphenyl)acetyl]amino]propanoate
CID 103879292
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-hydroxypropanoate
CID 113344194
methyl 2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]propanoate
CID 103960996
2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid
CID 107214934
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl 2-hydroxy-3-[(2-hydroxybenzoyl)amino]propanoate
CID 113344182
methyl 3-[[2-(4-butylphenyl)acetyl]amino]-2-hydroxypropanoate
CID 103879388
ethyl 3-phenyl-2-sulfanylidenepropanoate
CID 54295653
3-phenyl-2-sulfanylidenepropanamide
CID 22372575
methyl 2-benzyl-3-(carbamothioylamino)propanoate
CID 166727769

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[(3-phenyl-2-sulfanylidenepropanethioyl)amino]propanoate?
The IUPAC name of methyl 2-hydroxy-3-[(3-phenyl-2-sulfanylidenepropanethioyl)amino]propanoate (CID 54510492) is methyl 2-hydroxy-3-[(3-phenyl-2-sulfanylidenepropanethioyl)amino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[(3-phenyl-2-sulfanylidenepropanethioyl)amino]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-[(3-phenyl-2-sulfanylidenepropanethioyl)amino]propanoate is COC(=O)C(O)CNC(=S)C(=S)Cc1ccccc1.
What is the InChIKey of methyl 2-hydroxy-3-[(3-phenyl-2-sulfanylidenepropanethioyl)amino]propanoate?
The InChIKey is YITKCMJSPPMQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S2/c1-17-13(16)10(15)8-14-12(19)11(18)7-9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3,(H,14,19).
What are the key properties of methyl 2-hydroxy-3-[(3-phenyl-2-sulfanylidenepropanethioyl)amino]propanoate?
methyl 2-hydroxy-3-[(3-phenyl-2-sulfanylidenepropanethioyl)amino]propanoate has a molecular weight of 297.40 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[(3-phenyl-2-sulfanylidenepropanethioyl)amino]propanoate is sourced from PubChem (CID 54510492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).