N-(3-chloro-4-methoxyphenyl)-2-[(5E)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide

C26H23ClN2O5S — CID 126279560

About N-(3-chloro-4-methoxyphenyl)-2-[(5E)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[(5E)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126279560) has the molecular formula C26H23ClN2O5S and a molecular weight of 511.00 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(5E)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-2-[(5E)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126279560
• Molecular Formula: C26H23ClN2O5S
• Molecular Weight: 511.00 g/mol
• Exact Mass: 510.10
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-[(5E)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(OC(C)C)ccc4ccccc34)C2=O)cc1Cl
• InChI: InChI=1S/C26H23ClN2O5S/c1-15(2)34-21-10-8-16-6-4-5-7-18(16)19(21)13-23-25(31)29(26(32)35-23)14-24(30)28-17-9-11-22(33-3)20(27)12-17/h4-13,15H,14H2,1-3H3,(H,28,30)/b23-13+
• InChIKey: QOSWLDYQDLCULR-YDZHTSKRSA-N
• XLogP: 5.96
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-chloro-4-methoxyphenyl)-2-[(5E)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(5E)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 126279560) is N-(3-chloro-4-methoxyphenyl)-2-[(5E)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[(5E)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(5E)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3c(OC(C)C)ccc4ccccc34)C2=O)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[(5E)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is QOSWLDYQDLCULR-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H23ClN2O5S/c1-15(2)34-21-10-8-16-6-4-5-7-18(16)19(21)13-23-25(31)29(26(32)35-23)14-24(30)28-17-9-11-22(33-3)20(27)12-17/h4-13,15H,14H2,1-3H3,(H,28,30)/b23-13+.

What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[(5E)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide?

N-(3-chloro-4-methoxyphenyl)-2-[(5E)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 511.00 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2-[(5E)-2,4-dioxo-5-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126279560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).