5-[[4-[2-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C22H21ClN2O4S — CID 14279446

IUPAC5-[[4-[2-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(Cc1ccc(CC2SC(=O)NC2=O)cc1)N1CC(c2cccc(Cl)c2)OC1=O
InChIInChI=1S/C22H21ClN2O4S/c1-13(25-12-18(29-22(25)28)16-3-2-4-17(23)11-16)9-14-5-7-15(8-6-14)10-19-20(26)24-21(27)30-19/h2-8,11,13,18-19H,9-10,12H2,1H3,(H,24,26,27)
InChIKeyBGOVHLOSVHFDGT-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.36
Rot. Bonds6

About 5-[[4-[2-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 14279446) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is 5-[[4-[2-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID14279446
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Name5-[[4-[2-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(Cc1ccc(CC2SC(=O)NC2=O)cc1)N1CC(c2cccc(Cl)c2)OC1=O
InChIInChI=1S/C22H21ClN2O4S/c1-13(25-12-18(29-22(25)28)16-3-2-4-17(23)11-16)9-14-5-7-15(8-6-14)10-19-20(26)24-21(27)30-19/h2-8,11,13,18-19H,9-10,12H2,1H3,(H,24,26,27)
InChIKeyBGOVHLOSVHFDGT-UHFFFAOYSA-N
XLogP4.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 14279446) is 5-[[4-[2-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC(Cc1ccc(CC2SC(=O)NC2=O)cc1)N1CC(c2cccc(Cl)c2)OC1=O.
What is the InChIKey of 5-[[4-[2-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BGOVHLOSVHFDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-13(25-12-18(29-22(25)28)16-3-2-4-17(23)11-16)9-14-5-7-15(8-6-14)10-19-20(26)24-21(27)30-19/h2-8,11,13,18-19H,9-10,12H2,1H3,(H,24,26,27).
What are the key properties of 5-[[4-[2-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 444.94 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 14279446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).