2-[(5Z)-5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;hydrochloride

C23H20ClF3N2O6S2 — CID 11519841

IUPAC2-[(5Z)-5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(Oc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2C(F)(F)F)cc1.Cl
InChIInChI=1S/C23H19F3N2O6S2.ClH/c1-33-21(32)16(27)9-12-2-5-14(6-3-12)34-17-7-4-13(8-15(17)23(24,25)26)10-18-20(31)28(11-19(29)30)22(35)36-18;/h2-8,10,16H,9,11,27H2,1H3,(H,29,30);1H/b18-10-;/t16-;/m0./s1
InChIKeySMFUSGIYRGFXIK-GFQXZVNJSA-N
MW577.00 g/mol
LogP4.25
Rot. Bonds8

About 2-[(5Z)-5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;hydrochloride

2-[(5Z)-5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;hydrochloride (PubChem CID 11519841) has the molecular formula C23H20ClF3N2O6S2 and a molecular weight of 577.00 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(5Z)-5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;hydrochloride
PubChem CID11519841
Molecular FormulaC23H20ClF3N2O6S2
Molecular Weight577.00 g/mol
Exact Mass576.04
IUPAC Name2-[(5Z)-5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(Oc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2C(F)(F)F)cc1.Cl
InChIInChI=1S/C23H19F3N2O6S2.ClH/c1-33-21(32)16(27)9-12-2-5-14(6-3-12)34-17-7-4-13(8-15(17)23(24,25)26)10-18-20(31)28(11-19(29)30)22(35)36-18;/h2-8,10,16H,9,11,27H2,1H3,(H,29,30);1H/b18-10-;/t16-;/m0./s1
InChIKeySMFUSGIYRGFXIK-GFQXZVNJSA-N
XLogP4.25
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.00
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[(5Z)-5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;hydrochloride (CID 11519841) is 2-[(5Z)-5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(5Z)-5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(5Z)-5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;hydrochloride is COC(=O)[C@@H](N)Cc1ccc(Oc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2C(F)(F)F)cc1.Cl.
What is the InChIKey of 2-[(5Z)-5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;hydrochloride?
The InChIKey is SMFUSGIYRGFXIK-GFQXZVNJSA-N. The full InChI is InChI=1S/C23H19F3N2O6S2.ClH/c1-33-21(32)16(27)9-12-2-5-14(6-3-12)34-17-7-4-13(8-15(17)23(24,25)26)10-18-20(31)28(11-19(29)30)22(35)36-18;/h2-8,10,16H,9,11,27H2,1H3,(H,29,30);1H/b18-10-;/t16-;/m0./s1.
What are the key properties of 2-[(5Z)-5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;hydrochloride?
2-[(5Z)-5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;hydrochloride has a molecular weight of 577.00 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;hydrochloride is sourced from PubChem (CID 11519841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).