S-(3-sulfanylpropyl) 4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanethioate

C17H21NO4S2 — CID 10067553

IUPACS-(3-sulfanylpropyl) 4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanethioate
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)CCC(=O)SCCCS
InChIInChI=1S/C17H21NO4S2/c1-12-16(13-6-3-2-4-7-13)22-17(21)18(12)14(19)8-9-15(20)24-11-5-10-23/h2-4,6-7,12,16,23H,5,8-11H2,1H3/t12-,16-/m1/s1
InChIKeyNJTVQVLBZZBXHD-MLGOLLRUSA-N
MW367.49 g/mol
LogP3.45
Rot. Bonds7

About S-(3-sulfanylpropyl) 4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanethioate

S-(3-sulfanylpropyl) 4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanethioate (PubChem CID 10067553) has the molecular formula C17H21NO4S2 and a molecular weight of 367.49 g/mol. Its IUPAC name is S-(3-sulfanylpropyl) 4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanethioate.

Molecular Properties

Compound NameS-(3-sulfanylpropyl) 4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanethioate
PubChem CID10067553
Molecular FormulaC17H21NO4S2
Molecular Weight367.49 g/mol
Exact Mass367.09
IUPAC NameS-(3-sulfanylpropyl) 4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanethioate
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)CCC(=O)SCCCS
InChIInChI=1S/C17H21NO4S2/c1-12-16(13-6-3-2-4-7-13)22-17(21)18(12)14(19)8-9-15(20)24-11-5-10-23/h2-4,6-7,12,16,23H,5,8-11H2,1H3/t12-,16-/m1/s1
InChIKeyNJTVQVLBZZBXHD-MLGOLLRUSA-N
XLogP3.45
TPSA63.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(3-sulfanylpropyl) 4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanethioate?
The IUPAC name of S-(3-sulfanylpropyl) 4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanethioate (CID 10067553) is S-(3-sulfanylpropyl) 4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanethioate.
What is the SMILES notation for S-(3-sulfanylpropyl) 4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanethioate?
The canonical SMILES for S-(3-sulfanylpropyl) 4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanethioate is C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)CCC(=O)SCCCS.
What is the InChIKey of S-(3-sulfanylpropyl) 4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanethioate?
The InChIKey is NJTVQVLBZZBXHD-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H21NO4S2/c1-12-16(13-6-3-2-4-7-13)22-17(21)18(12)14(19)8-9-15(20)24-11-5-10-23/h2-4,6-7,12,16,23H,5,8-11H2,1H3/t12-,16-/m1/s1.
What are the key properties of S-(3-sulfanylpropyl) 4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanethioate?
S-(3-sulfanylpropyl) 4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanethioate has a molecular weight of 367.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-sulfanylpropyl) 4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanethioate is sourced from PubChem (CID 10067553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).