2-(dimethylamino)ethyl 4-[5-[(2E)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]furan-2-yl]benzoate

C27H26N2O4S2 — CID 156713210

About 2-(dimethylamino)ethyl 4-[5-[(2E)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]furan-2-yl]benzoate

2-(dimethylamino)ethyl 4-[5-[(2E)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]furan-2-yl]benzoate (PubChem CID 156713210) has the molecular formula C27H26N2O4S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[5-[(2E)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl 4-[5-[(2E)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]furan-2-yl]benzoate
• PubChem CID: 156713210
• Molecular Formula: C27H26N2O4S2
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.13
• IUPAC Name: 2-(dimethylamino)ethyl 4-[5-[(2E)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]furan-2-yl]benzoate
• SMILES: CN(C)CCOC(=O)c1ccc(-c2ccc(C/C=C3/SC(=S)N(Cc4ccccc4)C3=O)o2)cc1
• InChI: InChI=1S/C27H26N2O4S2/c1-28(2)16-17-32-26(31)21-10-8-20(9-11-21)23-14-12-22(33-23)13-15-24-25(30)29(27(34)35-24)18-19-6-4-3-5-7-19/h3-12,14-15H,13,16-18H2,1-2H3/b24-15+
• InChIKey: HIGITFDPNBQBGR-BUVRLJJBSA-N
• XLogP: 5.15
• TPSA: 62.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[5-[(2E)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]furan-2-yl]benzoate?

The IUPAC name of 2-(dimethylamino)ethyl 4-[5-[(2E)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]furan-2-yl]benzoate (CID 156713210) is 2-(dimethylamino)ethyl 4-[5-[(2E)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]furan-2-yl]benzoate.

What is the SMILES notation for 2-(dimethylamino)ethyl 4-[5-[(2E)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]furan-2-yl]benzoate?

The canonical SMILES for 2-(dimethylamino)ethyl 4-[5-[(2E)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]furan-2-yl]benzoate is CN(C)CCOC(=O)c1ccc(-c2ccc(C/C=C3/SC(=S)N(Cc4ccccc4)C3=O)o2)cc1.

What is the InChIKey of 2-(dimethylamino)ethyl 4-[5-[(2E)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]furan-2-yl]benzoate?

The InChIKey is HIGITFDPNBQBGR-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H26N2O4S2/c1-28(2)16-17-32-26(31)21-10-8-20(9-11-21)23-14-12-22(33-23)13-15-24-25(30)29(27(34)35-24)18-19-6-4-3-5-7-19/h3-12,14-15H,13,16-18H2,1-2H3/b24-15+.

What are the key properties of 2-(dimethylamino)ethyl 4-[5-[(2E)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]furan-2-yl]benzoate?

2-(dimethylamino)ethyl 4-[5-[(2E)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]furan-2-yl]benzoate has a molecular weight of 506.65 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 4-[5-[(2E)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]furan-2-yl]benzoate is sourced from PubChem (CID 156713210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).