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

C16H18N4O7S — CID 3530726

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O7S/c1-2-17-11-4-3-10(7-12(11)20(25)26)15(23)27-8-13(21)18-5-6-19-14(22)9-28-16(19)24/h3-4,7,17H,2,5-6,8-9H2,1H3,(H,18,21)
InChIKeyBBQSMTMPNVJDLE-UHFFFAOYSA-N
MW410.41 g/mol
LogP1.00
Rot. Bonds9

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

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate (PubChem CID 3530726) has the molecular formula C16H18N4O7S and a molecular weight of 410.41 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
PubChem CID3530726
Molecular FormulaC16H18N4O7S
Molecular Weight410.41 g/mol
Exact Mass410.09
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O7S/c1-2-17-11-4-3-10(7-12(11)20(25)26)15(23)27-8-13(21)18-5-6-19-14(22)9-28-16(19)24/h3-4,7,17H,2,5-6,8-9H2,1H3,(H,18,21)
InChIKeyBBQSMTMPNVJDLE-UHFFFAOYSA-N
XLogP1.00
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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] 4-(ethylamino)-3-nitrobenzoate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate (CID 3530726) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate is CCNc1ccc(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)cc1[N+](=O)[O-].
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
The InChIKey is BBQSMTMPNVJDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O7S/c1-2-17-11-4-3-10(7-12(11)20(25)26)15(23)27-8-13(21)18-5-6-19-14(22)9-28-16(19)24/h3-4,7,17H,2,5-6,8-9H2,1H3,(H,18,21).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate has a molecular weight of 410.41 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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] 4-(ethylamino)-3-nitrobenzoate is sourced from PubChem (CID 3530726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).