[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-phenylsulfanylpropanoate

C16H18N2O4S3 — CID 7843726

IUPAC[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)NCCN1C(=O)CSC1=S
InChIInChI=1S/C16H18N2O4S3/c19-13(17-7-8-18-14(20)11-25-16(18)23)10-22-15(21)6-9-24-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,17,19)
InChIKeyFYVCUPJHVOOMDR-UHFFFAOYSA-N
MW398.53 g/mol
LogP1.69
Rot. Bonds9

About [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-phenylsulfanylpropanoate

[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-phenylsulfanylpropanoate (PubChem CID 7843726) has the molecular formula C16H18N2O4S3 and a molecular weight of 398.53 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-phenylsulfanylpropanoate
PubChem CID7843726
Molecular FormulaC16H18N2O4S3
Molecular Weight398.53 g/mol
Exact Mass398.04
IUPAC Name[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)NCCN1C(=O)CSC1=S
InChIInChI=1S/C16H18N2O4S3/c19-13(17-7-8-18-14(20)11-25-16(18)23)10-22-15(21)6-9-24-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,17,19)
InChIKeyFYVCUPJHVOOMDR-UHFFFAOYSA-N
XLogP1.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 51.69
H-Bond Donors ≤ 51
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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Launch Full Analysis

Related Compounds

N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-phenylsulfanylacetamide
CID 2625002
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627854
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-(2-methylphenoxy)propanoate
CID 7842006
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-(2-methylphenoxy)acetate
CID 8704927
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-hydroxybenzoate
CID 2624987
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-methylbenzoate
CID 2625083
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737560
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779688
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616299
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-aminopyrazine-2-carboxylate
CID 2625595
N-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8571081

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-phenylsulfanylpropanoate (CID 7843726) is [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-phenylsulfanylpropanoate is O=C(COC(=O)CCSc1ccccc1)NCCN1C(=O)CSC1=S.
What is the InChIKey of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-phenylsulfanylpropanoate?
The InChIKey is FYVCUPJHVOOMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S3/c19-13(17-7-8-18-14(20)11-25-16(18)23)10-22-15(21)6-9-24-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,17,19).
What are the key properties of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-phenylsulfanylpropanoate?
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-phenylsulfanylpropanoate has a molecular weight of 398.53 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 7843726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).