[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

C15H15N3O7S — CID 2531819

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O7S/c1-9-3-2-4-10(13(9)18(23)24)14(21)25-7-11(19)16-5-6-17-12(20)8-26-15(17)22/h2-4H,5-8H2,1H3,(H,16,19)
InChIKeyVHKWJOBKYLPLRL-UHFFFAOYSA-N
MW381.37 g/mol
LogP0.87
Rot. Bonds7

About [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 2531819) has the molecular formula C15H15N3O7S and a molecular weight of 381.37 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID2531819
Molecular FormulaC15H15N3O7S
Molecular Weight381.37 g/mol
Exact Mass381.06
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O7S/c1-9-3-2-4-10(13(9)18(23)24)14(21)25-7-11(19)16-5-6-17-12(20)8-26-15(17)22/h2-4H,5-8H2,1H3,(H,16,19)
InChIKeyVHKWJOBKYLPLRL-UHFFFAOYSA-N
XLogP0.87
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 2531819) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)c1[N+](=O)[O-].
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is VHKWJOBKYLPLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O7S/c1-9-3-2-4-10(13(9)18(23)24)14(21)25-7-11(19)16-5-6-17-12(20)8-26-15(17)22/h2-4H,5-8H2,1H3,(H,16,19).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 381.37 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 2531819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).