methyl 2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-[(3-methyl-2H-1,3-benzothiazol-5-yl)oxy]acetate

C30H27N5O4S2 — CID 173221453

About methyl 2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-[(3-methyl-2H-1,3-benzothiazol-5-yl)oxy]acetate

methyl 2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-[(3-methyl-2H-1,3-benzothiazol-5-yl)oxy]acetate (PubChem CID 173221453) has the molecular formula C30H27N5O4S2 and a molecular weight of 585.71 g/mol. Its IUPAC name is methyl 2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-[(3-methyl-2H-1,3-benzothiazol-5-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-[(3-methyl-2H-1,3-benzothiazol-5-yl)oxy]acetate
• PubChem CID: 173221453
• Molecular Formula: C30H27N5O4S2
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.15
• IUPAC Name: methyl 2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-[(3-methyl-2H-1,3-benzothiazol-5-yl)oxy]acetate
• SMILES: CCNc1ccc(C#N)cc1/N=C1\SC(=C(Oc2ccc3c(c2)N(C)CS3)C(=O)OC)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C30H27N5O4S2/c1-4-32-22-12-10-20(16-31)14-23(22)33-30-35(17-19-8-6-5-7-9-19)28(36)27(41-30)26(29(37)38-3)39-21-11-13-25-24(15-21)34(2)18-40-25/h5-15,32H,4,17-18H2,1-3H3/b27-26?,33-30-
• InChIKey: HREOVXUJXQDVCR-HOTOXJHKSA-N
• XLogP: 5.72
• TPSA: 107.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 methyl 2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-[(3-methyl-2H-1,3-benzothiazol-5-yl)oxy]acetate?

The IUPAC name of methyl 2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-[(3-methyl-2H-1,3-benzothiazol-5-yl)oxy]acetate (CID 173221453) is methyl 2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-[(3-methyl-2H-1,3-benzothiazol-5-yl)oxy]acetate.

What is the SMILES notation for methyl 2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-[(3-methyl-2H-1,3-benzothiazol-5-yl)oxy]acetate?

The canonical SMILES for methyl 2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-[(3-methyl-2H-1,3-benzothiazol-5-yl)oxy]acetate is CCNc1ccc(C#N)cc1/N=C1\SC(=C(Oc2ccc3c(c2)N(C)CS3)C(=O)OC)C(=O)N1Cc1ccccc1.

What is the InChIKey of methyl 2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-[(3-methyl-2H-1,3-benzothiazol-5-yl)oxy]acetate?

The InChIKey is HREOVXUJXQDVCR-HOTOXJHKSA-N. The full InChI is InChI=1S/C30H27N5O4S2/c1-4-32-22-12-10-20(16-31)14-23(22)33-30-35(17-19-8-6-5-7-9-19)28(36)27(41-30)26(29(37)38-3)39-21-11-13-25-24(15-21)34(2)18-40-25/h5-15,32H,4,17-18H2,1-3H3/b27-26?,33-30-.

What are the key properties of methyl 2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-[(3-methyl-2H-1,3-benzothiazol-5-yl)oxy]acetate?

methyl 2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-[(3-methyl-2H-1,3-benzothiazol-5-yl)oxy]acetate has a molecular weight of 585.71 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-benzyl-2-[5-cyano-2-(ethylamino)phenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]-2-[(3-methyl-2H-1,3-benzothiazol-5-yl)oxy]acetate is sourced from PubChem (CID 173221453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).