methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate

C20H20N2O4S2 — CID 11625848

IUPACmethyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(Oc2ccc(CC3SC(=S)NC3=O)cc2)cc1
InChIInChI=1S/C20H20N2O4S2/c1-25-19(24)16(21)10-12-2-6-14(7-3-12)26-15-8-4-13(5-9-15)11-17-18(23)22-20(27)28-17/h2-9,16-17H,10-11,21H2,1H3,(H,22,23,27)
InChIKeyNFPKUFRNPDETBE-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.58
Rot. Bonds7

About methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate

methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate (PubChem CID 11625848) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate
PubChem CID11625848
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Namemethyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(Oc2ccc(CC3SC(=S)NC3=O)cc2)cc1
InChIInChI=1S/C20H20N2O4S2/c1-25-19(24)16(21)10-12-2-6-14(7-3-12)26-15-8-4-13(5-9-15)11-17-18(23)22-20(27)28-17/h2-9,16-17H,10-11,21H2,1H3,(H,22,23,27)
InChIKeyNFPKUFRNPDETBE-UHFFFAOYSA-N
XLogP2.58
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate (CID 11625848) is methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate is COC(=O)C(N)Cc1ccc(Oc2ccc(CC3SC(=S)NC3=O)cc2)cc1.
What is the InChIKey of methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate?
The InChIKey is NFPKUFRNPDETBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-25-19(24)16(21)10-12-2-6-14(7-3-12)26-15-8-4-13(5-9-15)11-17-18(23)22-20(27)28-17/h2-9,16-17H,10-11,21H2,1H3,(H,22,23,27).
What are the key properties of methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate?
methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate has a molecular weight of 416.52 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate is sourced from PubChem (CID 11625848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).