2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine

C16H19N3O4S2 — CID 119123200

IUPAC2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine
SMILESO=[N+]([O-])c1ccccc1-c1ccc(CNCCN2CCCS2(=O)=O)s1
InChIInChI=1S/C16H19N3O4S2/c20-19(21)15-5-2-1-4-14(15)16-7-6-13(24-16)12-17-8-10-18-9-3-11-25(18,22)23/h1-2,4-7,17H,3,8-12H2
InChIKeyIKOFDLWRKYVMLW-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.45
Rot. Bonds7

About 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine

2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine (PubChem CID 119123200) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine
PubChem CID119123200
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Name2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine
SMILESO=[N+]([O-])c1ccccc1-c1ccc(CNCCN2CCCS2(=O)=O)s1
InChIInChI=1S/C16H19N3O4S2/c20-19(21)15-5-2-1-4-14(15)16-7-6-13(24-16)12-17-8-10-18-9-3-11-25(18,22)23/h1-2,4-7,17H,3,8-12H2
InChIKeyIKOFDLWRKYVMLW-UHFFFAOYSA-N
XLogP2.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine?
The IUPAC name of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine (CID 119123200) is 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine is O=[N+]([O-])c1ccccc1-c1ccc(CNCCN2CCCS2(=O)=O)s1.
What is the InChIKey of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine?
The InChIKey is IKOFDLWRKYVMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c20-19(21)15-5-2-1-4-14(15)16-7-6-13(24-16)12-17-8-10-18-9-3-11-25(18,22)23/h1-2,4-7,17H,3,8-12H2.
What are the key properties of 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine?
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine has a molecular weight of 381.48 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 119123200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).