N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide

C27H31N3O3S — CID 99885848

About N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide

N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 99885848) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 99885848
• Molecular Formula: C27H31N3O3S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.21
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc4c(c3)[C@H](C)CC(C)(C)N4C)C2=O)cc1C
• InChI: InChI=1S/C27H31N3O3S/c1-16-7-9-20(11-17(16)2)28-24(31)15-30-25(32)23(34-26(30)33)13-19-8-10-22-21(12-19)18(3)14-27(4,5)29(22)6/h7-13,18H,14-15H2,1-6H3,(H,28,31)/b23-13-/t18-/m1/s1
• InChIKey: RSBVYABNYCXRIE-VLZFXTDASA-N
• XLogP: 5.70
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 99885848) is N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc4c(c3)[C@H](C)CC(C)(C)N4C)C2=O)cc1C.

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

The InChIKey is RSBVYABNYCXRIE-VLZFXTDASA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-16-7-9-20(11-17(16)2)28-24(31)15-30-25(32)23(34-26(30)33)13-19-8-10-22-21(12-19)18(3)14-27(4,5)29(22)6/h7-13,18H,14-15H2,1-6H3,(H,28,31)/b23-13-/t18-/m1/s1.

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

N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 477.63 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 99885848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).