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

C16H16N2O4S3 — CID 8627854

IUPAC[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESO=C(COC(=O)/C=C/Sc1ccccc1)NCCN1C(=O)CSC1=S
InChIInChI=1S/C16H16N2O4S3/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/h1-6,9H,7-8,10-11H2,(H,17,19)/b9-6+
InChIKeyQQXBNAGKUIHLGQ-RMKNXTFCSA-N
MW396.52 g/mol
LogP1.81
Rot. Bonds8

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

[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] (E)-3-phenylsulfanylprop-2-enoate (PubChem CID 8627854) has the molecular formula C16H16N2O4S3 and a molecular weight of 396.52 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] (E)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] (E)-3-phenylsulfanylprop-2-enoate
PubChem CID8627854
Molecular FormulaC16H16N2O4S3
Molecular Weight396.52 g/mol
Exact Mass396.03
IUPAC Name[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESO=C(COC(=O)/C=C/Sc1ccccc1)NCCN1C(=O)CSC1=S
InChIInChI=1S/C16H16N2O4S3/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/h1-6,9H,7-8,10-11H2,(H,17,19)/b9-6+
InChIKeyQQXBNAGKUIHLGQ-RMKNXTFCSA-N
XLogP1.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 7843726
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] 3-methylbenzoate
CID 2625083
[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-(2-methylphenoxy)propanoate
CID 7842006
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-aminopyrazine-2-carboxylate
CID 2625595
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767169
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-propan-2-yloxybenzoate
CID 2625173
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate
CID 7260755
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882664
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] (E)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] (E)-3-phenylsulfanylprop-2-enoate (CID 8627854) is [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] (E)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] (E)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] (E)-3-phenylsulfanylprop-2-enoate is O=C(COC(=O)/C=C/Sc1ccccc1)NCCN1C(=O)CSC1=S.
What is the InChIKey of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] (E)-3-phenylsulfanylprop-2-enoate?
The InChIKey is QQXBNAGKUIHLGQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H16N2O4S3/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/h1-6,9H,7-8,10-11H2,(H,17,19)/b9-6+.
What are the key properties of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] (E)-3-phenylsulfanylprop-2-enoate?
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] (E)-3-phenylsulfanylprop-2-enoate has a molecular weight of 396.52 g/mol, XLogP of 1.81, 8 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] (E)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 8627854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).