2-[(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

C27H30ClN3O4S — CID 99886588

About 2-[(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide

2-[(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 99886588) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is 2-[(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 99886588
• Molecular Formula: C27H30ClN3O4S
• Molecular Weight: 528.07 g/mol
• Exact Mass: 527.16
• IUPAC Name: 2-[(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3Cl)N(C)C(C)(C)C[C@@H]4C)C2=O)cc1
• InChI: InChI=1S/C27H30ClN3O4S/c1-6-35-19-9-7-18(8-10-19)29-24(32)15-31-25(33)23(36-26(31)34)12-17-11-20-16(2)14-27(3,4)30(5)22(20)13-21(17)28/h7-13,16H,6,14-15H2,1-5H3,(H,29,32)/b23-12-/t16-/m0/s1
• InChIKey: MVPUIWKYYGTZNK-GGNAWJQTSA-N
• XLogP: 6.14
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.07
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 99886588) is 2-[(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3Cl)N(C)C(C)(C)C[C@@H]4C)C2=O)cc1.

What is the InChIKey of 2-[(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

The InChIKey is MVPUIWKYYGTZNK-GGNAWJQTSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-6-35-19-9-7-18(8-10-19)29-24(32)15-31-25(33)23(36-26(31)34)12-17-11-20-16(2)14-27(3,4)30(5)22(20)13-21(17)28/h7-13,16H,6,14-15H2,1-5H3,(H,29,32)/b23-12-/t16-/m0/s1.

What are the key properties of 2-[(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

2-[(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 528.07 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 99886588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).