N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]naphthalene-2-carboxamide

C26H23N3O4S — CID 46586320

About N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]naphthalene-2-carboxamide

N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]naphthalene-2-carboxamide (PubChem CID 46586320) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]naphthalene-2-carboxamide
• PubChem CID: 46586320
• Molecular Formula: C26H23N3O4S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.14
• IUPAC Name: N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]naphthalene-2-carboxamide
• SMILES: O=C(CCNC(=O)c1ccc2ccccc2c1)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O
• InChI: InChI=1S/C26H23N3O4S/c30-23(12-13-28-24(31)21-11-10-19-8-4-5-9-20(19)17-21)27-14-15-29-25(32)22(34-26(29)33)16-18-6-2-1-3-7-18/h1-11,16-17H,12-15H2,(H,27,30)(H,28,31)/b22-16-
• InChIKey: VTNOFRNEYACDRY-JWGURIENSA-N
• XLogP: 3.81
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]naphthalene-2-carboxamide?

The IUPAC name of N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]naphthalene-2-carboxamide (CID 46586320) is N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]naphthalene-2-carboxamide is O=C(CCNC(=O)c1ccc2ccccc2c1)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O.

What is the InChIKey of N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]naphthalene-2-carboxamide?

The InChIKey is VTNOFRNEYACDRY-JWGURIENSA-N. The full InChI is InChI=1S/C26H23N3O4S/c30-23(12-13-28-24(31)21-11-10-19-8-4-5-9-20(19)17-21)27-14-15-29-25(32)22(34-26(29)33)16-18-6-2-1-3-7-18/h1-11,16-17H,12-15H2,(H,27,30)(H,28,31)/b22-16-.

What are the key properties of N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]naphthalene-2-carboxamide?

N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]naphthalene-2-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]naphthalene-2-carboxamide is sourced from PubChem (CID 46586320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).