2-[bis(2-hydroxyethyl)amino]ethyl 3-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylate

C28H34N2O6S3 — CID 87469693

About 2-[bis(2-hydroxyethyl)amino]ethyl 3-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylate

2-[bis(2-hydroxyethyl)amino]ethyl 3-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylate (PubChem CID 87469693) has the molecular formula C28H34N2O6S3 and a molecular weight of 590.79 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethyl 3-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 2-[bis(2-hydroxyethyl)amino]ethyl 3-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylate
• PubChem CID: 87469693
• Molecular Formula: C28H34N2O6S3
• Molecular Weight: 590.79 g/mol
• Exact Mass: 590.16
• IUPAC Name: 2-[bis(2-hydroxyethyl)amino]ethyl 3-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylate
• SMILES: CSc1ccc(-c2ccc(/C=C3/SC(=S)N(C4CCCC(C(=O)OCCN(CCO)CCO)C4)C3=O)o2)cc1
• InChI: InChI=1S/C28H34N2O6S3/c1-38-23-8-5-19(6-9-23)24-10-7-22(36-24)18-25-26(33)30(28(37)39-25)21-4-2-3-20(17-21)27(34)35-16-13-29(11-14-31)12-15-32/h5-10,18,20-21,31-32H,2-4,11-17H2,1H3/b25-18+
• InChIKey: PXHFTAMHYJENPE-XIEYBQDHSA-N
• XLogP: 4.26
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.79
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[bis(2-hydroxyethyl)amino]ethyl 3-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylate?

The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethyl 3-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylate (CID 87469693) is 2-[bis(2-hydroxyethyl)amino]ethyl 3-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethyl 3-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylate?

The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethyl 3-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylate is CSc1ccc(-c2ccc(/C=C3/SC(=S)N(C4CCCC(C(=O)OCCN(CCO)CCO)C4)C3=O)o2)cc1.

What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethyl 3-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylate?

The InChIKey is PXHFTAMHYJENPE-XIEYBQDHSA-N. The full InChI is InChI=1S/C28H34N2O6S3/c1-38-23-8-5-19(6-9-23)24-10-7-22(36-24)18-25-26(33)30(28(37)39-25)21-4-2-3-20(17-21)27(34)35-16-13-29(11-14-31)12-15-32/h5-10,18,20-21,31-32H,2-4,11-17H2,1H3/b25-18+.

What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethyl 3-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylate?

2-[bis(2-hydroxyethyl)amino]ethyl 3-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylate has a molecular weight of 590.79 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(2-hydroxyethyl)amino]ethyl 3-[(5E)-5-[[5-(4-methylsulfanylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 87469693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).