4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide

C27H31N3O5S — CID 6250150

About 4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide

4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 6250150) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide
• PubChem CID: 6250150
• Molecular Formula: C27H31N3O5S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.20
• IUPAC Name: 4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide
• SMILES: COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C(C)NC(=O)c3ccc(C(C)(C)C)cc3)C2=O)cc1
• InChI: InChI=1S/C27H31N3O5S/c1-17(29-24(32)19-8-10-20(11-9-19)27(2,3)4)23(31)28-14-15-30-25(33)22(36-26(30)34)16-18-6-12-21(35-5)13-7-18/h6-13,16-17H,14-15H2,1-5H3,(H,28,31)(H,29,32)/b22-16-
• InChIKey: HHUKTCJBFUJKGD-JWGURIENSA-N
• XLogP: 3.96
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
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 4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide (CID 6250150) is 4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide is COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C(C)NC(=O)c3ccc(C(C)(C)C)cc3)C2=O)cc1.

What is the InChIKey of 4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide?

The InChIKey is HHUKTCJBFUJKGD-JWGURIENSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-17(29-24(32)19-8-10-20(11-9-19)27(2,3)4)23(31)28-14-15-30-25(33)22(36-26(30)34)16-18-6-12-21(35-5)13-7-18/h6-13,16-17H,14-15H2,1-5H3,(H,28,31)(H,29,32)/b22-16-.

What are the key properties of 4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide?

4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 509.63 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 6250150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).