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

C12H13N5O4S2 — CID 2625595

IUPAC[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCC(=O)NCCN1C(=O)CSC1=S
InChIInChI=1S/C12H13N5O4S2/c13-10-9(15-1-2-16-10)11(20)21-5-7(18)14-3-4-17-8(19)6-23-12(17)22/h1-2H,3-6H2,(H2,13,16)(H,14,18)
InChIKeyNMGHBRDEZAGING-UHFFFAOYSA-N
MW355.40 g/mol
LogP-0.81
Rot. Bonds6

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

[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-aminopyrazine-2-carboxylate (PubChem CID 2625595) has the molecular formula C12H13N5O4S2 and a molecular weight of 355.40 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-aminopyrazine-2-carboxylate
PubChem CID2625595
Molecular FormulaC12H13N5O4S2
Molecular Weight355.40 g/mol
Exact Mass355.04
IUPAC Name[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCC(=O)NCCN1C(=O)CSC1=S
InChIInChI=1S/C12H13N5O4S2/c13-10-9(15-1-2-16-10)11(20)21-5-7(18)14-3-4-17-8(19)6-23-12(17)22/h1-2H,3-6H2,(H2,13,16)(H,14,18)
InChIKeyNMGHBRDEZAGING-UHFFFAOYSA-N
XLogP-0.81
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-aminopyrazine-2-carboxylate with MolForge

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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-hydroxybenzoate
CID 2624987
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511508
[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] 4-(diethylamino)benzoate
CID 7260755
[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-acetyl-1H-pyrrole-2-carboxylate
CID 9386054
[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] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779688
[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-phenylsulfanylpropanoate
CID 7843726
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792408
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616299

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-aminopyrazine-2-carboxylate?
The IUPAC name of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-aminopyrazine-2-carboxylate (CID 2625595) is [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-aminopyrazine-2-carboxylate is Nc1nccnc1C(=O)OCC(=O)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-aminopyrazine-2-carboxylate?
The InChIKey is NMGHBRDEZAGING-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4S2/c13-10-9(15-1-2-16-10)11(20)21-5-7(18)14-3-4-17-8(19)6-23-12(17)22/h1-2H,3-6H2,(H2,13,16)(H,14,18).
What are the key properties of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-aminopyrazine-2-carboxylate?
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-aminopyrazine-2-carboxylate has a molecular weight of 355.40 g/mol, XLogP of -0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-aminopyrazine-2-carboxylate is sourced from PubChem (CID 2625595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).