2-[5-[[3-chloro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C23H19ClN2O6S2 — CID 73175114

About 2-[5-[[3-chloro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[5-[[3-chloro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 73175114) has the molecular formula C23H19ClN2O6S2 and a molecular weight of 519.00 g/mol. Its IUPAC name is 2-[5-[[3-chloro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[3-chloro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 73175114
• Molecular Formula: C23H19ClN2O6S2
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.04
• IUPAC Name: 2-[5-[[3-chloro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CN1C(=O)OCC1Cc1ccc(Oc2ccc(C=C3SC(=S)N(CC(=O)O)C3=O)cc2Cl)cc1
• InChI: InChI=1S/C23H19ClN2O6S2/c1-25-15(12-31-22(25)30)8-13-2-5-16(6-3-13)32-18-7-4-14(9-17(18)24)10-19-21(29)26(11-20(27)28)23(33)34-19/h2-7,9-10,15H,8,11-12H2,1H3,(H,27,28)
• InChIKey: KMQBXVGOKOKSKP-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
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-[5-[[3-chloro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[5-[[3-chloro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 73175114) is 2-[5-[[3-chloro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[[3-chloro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-[[3-chloro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CN1C(=O)OCC1Cc1ccc(Oc2ccc(C=C3SC(=S)N(CC(=O)O)C3=O)cc2Cl)cc1.

What is the InChIKey of 2-[5-[[3-chloro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is KMQBXVGOKOKSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O6S2/c1-25-15(12-31-22(25)30)8-13-2-5-16(6-3-13)32-18-7-4-14(9-17(18)24)10-19-21(29)26(11-20(27)28)23(33)34-19/h2-7,9-10,15H,8,11-12H2,1H3,(H,27,28).

What are the key properties of 2-[5-[[3-chloro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[5-[[3-chloro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 519.00 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-chloro-4-[4-[(3-methyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 73175114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).