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

C21H17F3N2O4S2 — CID 11685006

IUPACmethyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(Oc2ccc(/C=C3\SC(=S)NC3=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C21H17F3N2O4S2/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)/b17-10-/t15-/m0/s1
InChIKeyGOXOXRCGJWYLHX-HAKPAVFJSA-N
MW482.51 g/mol
LogP4.03
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

methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate (PubChem CID 11685006) has the molecular formula C21H17F3N2O4S2 and a molecular weight of 482.51 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.

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
PubChem CID11685006
Molecular FormulaC21H17F3N2O4S2
Molecular Weight482.51 g/mol
Exact Mass482.06
IUPAC Namemethyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(Oc2ccc(/C=C3\SC(=S)NC3=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C21H17F3N2O4S2/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)/b17-10-/t15-/m0/s1
InChIKeyGOXOXRCGJWYLHX-HAKPAVFJSA-N
XLogP4.03
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.03
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 with MolForge

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Related Compounds

methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate
CID 22669012
methyl (2S)-2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]phenyl]propanoate;hydrochloride
CID 87588110
2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoic acid
CID 142691235
(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]phenyl]propanoic acid
CID 143281966
methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate
CID 87236565
2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]phenyl]propanoic acid
CID 10453469
2-[5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-chlorophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 90853740
methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
CID 95931969
4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 86623142
methyl 2-amino-3-[2-amino-4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
CID 87407503
methyl (2S)-2-(chloroamino)-3-[4-[3-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
CID 89191699
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
CID 1307394

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?
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 (CID 11685006) is methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate.
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?
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 is COC(=O)[C@@H](N)Cc1ccc(Oc2ccc(/C=C3\SC(=S)NC3=O)cc2C(F)(F)F)cc1.
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?
The InChIKey is GOXOXRCGJWYLHX-HAKPAVFJSA-N. The full InChI is InChI=1S/C21H17F3N2O4S2/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)/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?
methyl (2S)-2-amino-3-[4-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-(trifluoromethyl)phenoxy]phenyl]propanoate has a molecular weight of 482.51 g/mol, XLogP of 4.03, 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 is sourced from PubChem (CID 11685006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).