(5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one

C28H35N3OS — CID 136831889

About (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 136831889) has the molecular formula C28H35N3OS and a molecular weight of 461.68 g/mol. Its IUPAC name is (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 136831889
• Molecular Formula: C28H35N3OS
• Molecular Weight: 461.68 g/mol
• Exact Mass: 461.25
• IUPAC Name: (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc4c(cc3C)N(C(C)C)C(C)(C)C[C@@H]4C)S2)c(C)c1
• InChI: InChI=1S/C28H35N3OS/c1-16(2)31-24-12-18(4)21(13-22(24)20(6)15-28(31,7)8)14-25-26(32)30-27(33-25)29-23-10-9-17(3)11-19(23)5/h9-14,16,20H,15H2,1-8H3,(H,29,30,32)/b25-14-/t20-/m0/s1
• InChIKey: LPFCCLYYEJJART-FQOPDIHJSA-N
• XLogP: 7.00
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.68
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one (CID 136831889) is (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc4c(cc3C)N(C(C)C)C(C)(C)C[C@@H]4C)S2)c(C)c1.

What is the InChIKey of (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is LPFCCLYYEJJART-FQOPDIHJSA-N. The full InChI is InChI=1S/C28H35N3OS/c1-16(2)31-24-12-18(4)21(13-22(24)20(6)15-28(31,7)8)14-25-26(32)30-27(33-25)29-23-10-9-17(3)11-19(23)5/h9-14,16,20H,15H2,1-8H3,(H,29,30,32)/b25-14-/t20-/m0/s1.

What are the key properties of (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 461.68 g/mol, XLogP of 7.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(2,4-dimethylphenyl)imino-5-[[(4S)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136831889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).