methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate;hydrochloride

C21H18ClF3N2O4S2 — CID 11685005

IUPACmethyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(Oc2ccc(/C=C3\SC(=S)NC3=O)cc2C(F)(F)F)cc1.Cl
InChIInChI=1S/C21H17F3N2O4S2.ClH/c1-29-19(28)15(25)9-11-2-5-13(6-3-11)30-16-7-4-12(8-14(16)21(22,23)24)10-17-18(27)26-20(31)32-17;/h2-8,10,15H,9,25H2,1H3,(H,26,27,31);1H/b17-10-;/t15-;/m0./s1
InChIKeyYQHHGZGXVLAADX-LOMISJSESA-N
MW518.97 g/mol
LogP4.45
Rot. Bonds6

About methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate;hydrochloride

methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate;hydrochloride (PubChem CID 11685005) has the molecular formula C21H18ClF3N2O4S2 and a molecular weight of 518.97 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate;hydrochloride
PubChem CID11685005
Molecular FormulaC21H18ClF3N2O4S2
Molecular Weight518.97 g/mol
Exact Mass518.03
IUPAC Namemethyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(Oc2ccc(/C=C3\SC(=S)NC3=O)cc2C(F)(F)F)cc1.Cl
InChIInChI=1S/C21H17F3N2O4S2.ClH/c1-29-19(28)15(25)9-11-2-5-13(6-3-11)30-16-7-4-12(8-14(16)21(22,23)24)10-17-18(27)26-20(31)32-17;/h2-8,10,15H,9,25H2,1H3,(H,26,27,31);1H/b17-10-;/t15-;/m0./s1
InChIKeyYQHHGZGXVLAADX-LOMISJSESA-N
XLogP4.45
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.97
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate;hydrochloride (CID 11685005) is methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate;hydrochloride is COC(=O)[C@@H](N)Cc1ccc(Oc2ccc(/C=C3\SC(=S)NC3=O)cc2C(F)(F)F)cc1.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate;hydrochloride?
The InChIKey is YQHHGZGXVLAADX-LOMISJSESA-N. The full InChI is InChI=1S/C21H17F3N2O4S2.ClH/c1-29-19(28)15(25)9-11-2-5-13(6-3-11)30-16-7-4-12(8-14(16)21(22,23)24)10-17-18(27)26-20(31)32-17;/h2-8,10,15H,9,25H2,1H3,(H,26,27,31);1H/b17-10-;/t15-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate;hydrochloride?
methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate;hydrochloride has a molecular weight of 518.97 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 11685005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).