tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methylphenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate

C21H21N3O2S — CID 15324485

About tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methylphenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate

tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methylphenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate (PubChem CID 15324485) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methylphenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methylphenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate
• PubChem CID: 15324485
• Molecular Formula: C21H21N3O2S
• Molecular Weight: 379.49 g/mol
• Exact Mass: 379.14
• IUPAC Name: tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methylphenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate
• SMILES: C=C1CN(C(=O)OC(C)(C)C)/C(=C/C(=C(C#N)C#N)c2ccc(C)cc2)S1
• InChI: InChI=1S/C21H21N3O2S/c1-14-6-8-16(9-7-14)18(17(11-22)12-23)10-19-24(13-15(2)27-19)20(25)26-21(3,4)5/h6-10H,2,13H2,1,3-5H3/b19-10-
• InChIKey: YEGWGKPVZJMUBZ-GRSHGNNSSA-N
• XLogP: 5.13
• TPSA: 77.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.49
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methylphenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate?

The IUPAC name of tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methylphenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate (CID 15324485) is tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methylphenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methylphenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methylphenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate is C=C1CN(C(=O)OC(C)(C)C)/C(=C/C(=C(C#N)C#N)c2ccc(C)cc2)S1.

What is the InChIKey of tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methylphenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate?

The InChIKey is YEGWGKPVZJMUBZ-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-6-8-16(9-7-14)18(17(11-22)12-23)10-19-24(13-15(2)27-19)20(25)26-21(3,4)5/h6-10H,2,13H2,1,3-5H3/b19-10-.

What are the key properties of tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methylphenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate?

tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methylphenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate has a molecular weight of 379.49 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methylphenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 15324485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).