sodium 2-[(4S)-4-(4-chlorobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

C12H12ClN2NaO6S — CID 173385454

IUPACsodium 2-[(4S)-4-(4-chlorobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
SMILESO=C1CCC(C(=O)[O-])(N2OC[C@H](NC(=S)CC=CCl)C2=O)O1.[Na+]
InChIInChI=1S/C12H13ClN2O6S.Na/c13-5-1-2-8(22)14-7-6-20-15(10(7)17)12(11(18)19)4-3-9(16)21-12;/h1,5,7H,2-4,6H2,(H,14,22)(H,18,19);/q;+1/p-1/t7-,12?;/m0./s1
InChIKeyBQIAZWYBLIPISA-ADEFDSRDSA-M
MW370.75 g/mol
LogP-4.02
Rot. Bonds5

About sodium 2-[(4S)-4-(4-chlorobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

sodium 2-[(4S)-4-(4-chlorobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (PubChem CID 173385454) has the molecular formula C12H12ClN2NaO6S and a molecular weight of 370.75 g/mol. Its IUPAC name is sodium 2-[(4S)-4-(4-chlorobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namesodium 2-[(4S)-4-(4-chlorobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
PubChem CID173385454
Molecular FormulaC12H12ClN2NaO6S
Molecular Weight370.75 g/mol
Exact Mass370.00
IUPAC Namesodium 2-[(4S)-4-(4-chlorobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
SMILESO=C1CCC(C(=O)[O-])(N2OC[C@H](NC(=S)CC=CCl)C2=O)O1.[Na+]
InChIInChI=1S/C12H13ClN2O6S.Na/c13-5-1-2-8(22)14-7-6-20-15(10(7)17)12(11(18)19)4-3-9(16)21-12;/h1,5,7H,2-4,6H2,(H,14,22)(H,18,19);/q;+1/p-1/t7-,12?;/m0./s1
InChIKeyBQIAZWYBLIPISA-ADEFDSRDSA-M
XLogP-4.02
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.75
LogP ≤ 5-4.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(4S)-4-(4-chlorobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
The IUPAC name of sodium 2-[(4S)-4-(4-chlorobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (CID 173385454) is sodium 2-[(4S)-4-(4-chlorobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.
What is the SMILES notation for sodium 2-[(4S)-4-(4-chlorobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
The canonical SMILES for sodium 2-[(4S)-4-(4-chlorobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is O=C1CCC(C(=O)[O-])(N2OC[C@H](NC(=S)CC=CCl)C2=O)O1.[Na+].
What is the InChIKey of sodium 2-[(4S)-4-(4-chlorobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
The InChIKey is BQIAZWYBLIPISA-ADEFDSRDSA-M. The full InChI is InChI=1S/C12H13ClN2O6S.Na/c13-5-1-2-8(22)14-7-6-20-15(10(7)17)12(11(18)19)4-3-9(16)21-12;/h1,5,7H,2-4,6H2,(H,14,22)(H,18,19);/q;+1/p-1/t7-,12?;/m0./s1.
What are the key properties of sodium 2-[(4S)-4-(4-chlorobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?
sodium 2-[(4S)-4-(4-chlorobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate has a molecular weight of 370.75 g/mol, XLogP of -4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(4S)-4-(4-chlorobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 173385454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).