(5Z)-3-benzyl-2-[2-(ethylamino)-5-propanoylphenyl]imino-5-[(4-methoxy-N-methylanilino)methylidene]-1,3-thiazolidin-4-one

C30H32N4O3S — CID 143187443

About (5Z)-3-benzyl-2-[2-(ethylamino)-5-propanoylphenyl]imino-5-[(4-methoxy-N-methylanilino)methylidene]-1,3-thiazolidin-4-one

(5Z)-3-benzyl-2-[2-(ethylamino)-5-propanoylphenyl]imino-5-[(4-methoxy-N-methylanilino)methylidene]-1,3-thiazolidin-4-one (PubChem CID 143187443) has the molecular formula C30H32N4O3S and a molecular weight of 528.68 g/mol. Its IUPAC name is (5Z)-3-benzyl-2-[2-(ethylamino)-5-propanoylphenyl]imino-5-[(4-methoxy-N-methylanilino)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-2-[2-(ethylamino)-5-propanoylphenyl]imino-5-[(4-methoxy-N-methylanilino)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 143187443
• Molecular Formula: C30H32N4O3S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.22
• IUPAC Name: (5Z)-3-benzyl-2-[2-(ethylamino)-5-propanoylphenyl]imino-5-[(4-methoxy-N-methylanilino)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCNc1ccc(C(=O)CC)cc1/N=C1\S/C(=C\N(C)c2ccc(OC)cc2)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C30H32N4O3S/c1-5-27(35)22-12-17-25(31-6-2)26(18-22)32-30-34(19-21-10-8-7-9-11-21)29(36)28(38-30)20-33(3)23-13-15-24(37-4)16-14-23/h7-18,20,31H,5-6,19H2,1-4H3/b28-20-,32-30-
• InChIKey: HUUJOHPOYLPADR-GMYVBOCGSA-N
• XLogP: 6.46
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-benzyl-2-[2-(ethylamino)-5-propanoylphenyl]imino-5-[(4-methoxy-N-methylanilino)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-2-[2-(ethylamino)-5-propanoylphenyl]imino-5-[(4-methoxy-N-methylanilino)methylidene]-1,3-thiazolidin-4-one (CID 143187443) is (5Z)-3-benzyl-2-[2-(ethylamino)-5-propanoylphenyl]imino-5-[(4-methoxy-N-methylanilino)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-benzyl-2-[2-(ethylamino)-5-propanoylphenyl]imino-5-[(4-methoxy-N-methylanilino)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-benzyl-2-[2-(ethylamino)-5-propanoylphenyl]imino-5-[(4-methoxy-N-methylanilino)methylidene]-1,3-thiazolidin-4-one is CCNc1ccc(C(=O)CC)cc1/N=C1\S/C(=C\N(C)c2ccc(OC)cc2)C(=O)N1Cc1ccccc1.

What is the InChIKey of (5Z)-3-benzyl-2-[2-(ethylamino)-5-propanoylphenyl]imino-5-[(4-methoxy-N-methylanilino)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is HUUJOHPOYLPADR-GMYVBOCGSA-N. The full InChI is InChI=1S/C30H32N4O3S/c1-5-27(35)22-12-17-25(31-6-2)26(18-22)32-30-34(19-21-10-8-7-9-11-21)29(36)28(38-30)20-33(3)23-13-15-24(37-4)16-14-23/h7-18,20,31H,5-6,19H2,1-4H3/b28-20-,32-30-.

What are the key properties of (5Z)-3-benzyl-2-[2-(ethylamino)-5-propanoylphenyl]imino-5-[(4-methoxy-N-methylanilino)methylidene]-1,3-thiazolidin-4-one?

(5Z)-3-benzyl-2-[2-(ethylamino)-5-propanoylphenyl]imino-5-[(4-methoxy-N-methylanilino)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 528.68 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-2-[2-(ethylamino)-5-propanoylphenyl]imino-5-[(4-methoxy-N-methylanilino)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 143187443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).