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

C24H26ClN3OS — CID 136831710

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

(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 136831710) has the molecular formula C24H26ClN3OS and a molecular weight of 440.01 g/mol. Its IUPAC name is (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 136831710
• Molecular Formula: C24H26ClN3OS
• Molecular Weight: 440.01 g/mol
• Exact Mass: 439.15
• IUPAC Name: (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C)S1
• InChI: InChI=1S/C24H26ClN3OS/c1-14-6-8-17(25)12-19(14)26-23-27-22(29)21(30-23)11-16-7-9-20-18(10-16)15(2)13-24(3,4)28(20)5/h6-12,15H,13H2,1-5H3,(H,26,27,29)/b21-11-/t15-/m0/s1
• InChIKey: JCPYAJWVKWQKRD-SYZMQFJCSA-N
• XLogP: 6.26
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.01
LogP ≤ 5	6.26
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-(5-chloro-2-methylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one (CID 136831710) is (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C)S1.

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

The InChIKey is JCPYAJWVKWQKRD-SYZMQFJCSA-N. The full InChI is InChI=1S/C24H26ClN3OS/c1-14-6-8-17(25)12-19(14)26-23-27-22(29)21(30-23)11-16-7-9-20-18(10-16)15(2)13-24(3,4)28(20)5/h6-12,15H,13H2,1-5H3,(H,26,27,29)/b21-11-/t15-/m0/s1.

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

(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 440.01 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136831710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).