(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C21H19ClN2O3S — CID 137118757

About (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137118757) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137118757
• Molecular Formula: C21H19ClN2O3S
• Molecular Weight: 414.91 g/mol
• Exact Mass: 414.08
• IUPAC Name: (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3C)NC2=O)cc1OC
• InChI: InChI=1S/C21H19ClN2O3S/c1-4-9-27-17-8-5-14(11-18(17)26-3)12-19-20(25)24-21(28-19)23-16-7-6-15(22)10-13(16)2/h4-8,10-12H,1,9H2,2-3H3,(H,23,24,25)/b19-12-
• InChIKey: PACNKUDDLRUCDN-UNOMPAQXSA-N
• XLogP: 5.11
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.91
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137118757) is (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3C)NC2=O)cc1OC.

What is the InChIKey of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is PACNKUDDLRUCDN-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-4-9-27-17-8-5-14(11-18(17)26-3)12-19-20(25)24-21(28-19)23-16-7-6-15(22)10-13(16)2/h4-8,10-12H,1,9H2,2-3H3,(H,23,24,25)/b19-12-.

What are the key properties of (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 414.91 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137118757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).