3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol

C21H29Cl2N3O5S2 — CID 6447805

About 3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol

3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol (PubChem CID 6447805) has the molecular formula C21H29Cl2N3O5S2 and a molecular weight of 538.52 g/mol. Its IUPAC name is 3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol.

Molecular Properties

• Compound Name: 3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol
• PubChem CID: 6447805
• Molecular Formula: C21H29Cl2N3O5S2
• Molecular Weight: 538.52 g/mol
• Exact Mass: 537.09
• IUPAC Name: 3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol
• SMILES: O=C(O)CCN1C(=O)/C(=C\c2ccc(N(CCCl)CCCl)cc2)SC1=S.OCCNCCO
• InChI: InChI=1S/C17H18Cl2N2O3S2.C4H11NO2/c18-6-9-20(10-7-19)13-3-1-12(2-4-13)11-14-16(24)21(17(25)26-14)8-5-15(22)23;6-3-1-5-2-4-7/h1-4,11H,5-10H2,(H,22,23);5-7H,1-4H2/b14-11+
• InChIKey: VSOKCKFCPCIACX-JHGYPSGKSA-N
• XLogP: 2.21
• TPSA: 113.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol?

The IUPAC name of 3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol (CID 6447805) is 3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol.

What is the SMILES notation for 3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol?

The canonical SMILES for 3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol is O=C(O)CCN1C(=O)/C(=C\c2ccc(N(CCCl)CCCl)cc2)SC1=S.OCCNCCO.

What is the InChIKey of 3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol?

The InChIKey is VSOKCKFCPCIACX-JHGYPSGKSA-N. The full InChI is InChI=1S/C17H18Cl2N2O3S2.C4H11NO2/c18-6-9-20(10-7-19)13-3-1-12(2-4-13)11-14-16(24)21(17(25)26-14)8-5-15(22)23;6-3-1-5-2-4-7/h1-4,11H,5-10H2,(H,22,23);5-7H,1-4H2/b14-11+;.

What are the key properties of 3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol?

3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol has a molecular weight of 538.52 g/mol, XLogP of 2.21, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol is sourced from PubChem (CID 6447805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).