4-amino-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitrobenzamide

C19H16N4O5S — CID 27614804

About 4-amino-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitrobenzamide

4-amino-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitrobenzamide (PubChem CID 27614804) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is 4-amino-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitrobenzamide
• PubChem CID: 27614804
• Molecular Formula: C19H16N4O5S
• Molecular Weight: 412.43 g/mol
• Exact Mass: 412.08
• IUPAC Name: 4-amino-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitrobenzamide
• SMILES: Nc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C19H16N4O5S/c20-14-7-6-13(11-15(14)23(27)28)17(24)21-8-9-22-18(25)16(29-19(22)26)10-12-4-2-1-3-5-12/h1-7,10-11H,8-9,20H2,(H,21,24)/b16-10-
• InChIKey: FHLMCMUQQYCVQF-YBEGLDIGSA-N
• XLogP: 2.64
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.43
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitrobenzamide?

The IUPAC name of 4-amino-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitrobenzamide (CID 27614804) is 4-amino-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitrobenzamide.

What is the SMILES notation for 4-amino-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitrobenzamide?

The canonical SMILES for 4-amino-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitrobenzamide is Nc1ccc(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)cc1[N+](=O)[O-].

What is the InChIKey of 4-amino-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitrobenzamide?

The InChIKey is FHLMCMUQQYCVQF-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H16N4O5S/c20-14-7-6-13(11-15(14)23(27)28)17(24)21-8-9-22-18(25)16(29-19(22)26)10-12-4-2-1-3-5-12/h1-7,10-11H,8-9,20H2,(H,21,24)/b16-10-.

What are the key properties of 4-amino-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitrobenzamide?

4-amino-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitrobenzamide has a molecular weight of 412.43 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 27614804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).