2-[(4S)-4-[acetyl(thiophen-2-yl)amino]-3-oxo-1,2-oxazolidin-2-yl]-4-methoxy-5-oxooxolane-2-carboxylic acid

C15H16N2O8S — CID 67902398

IUPAC2-[(4S)-4-[acetyl(thiophen-2-yl)amino]-3-oxo-1,2-oxazolidin-2-yl]-4-methoxy-5-oxooxolane-2-carboxylic acid
SMILESCOC1CC(C(=O)O)(N2OC[C@H](N(C(C)=O)c3cccs3)C2=O)OC1=O
InChIInChI=1S/C15H16N2O8S/c1-8(18)16(11-4-3-5-26-11)9-7-24-17(12(9)19)15(14(21)22)6-10(23-2)13(20)25-15/h3-5,9-10H,6-7H2,1-2H3,(H,21,22)/t9-,10?,15?/m0/s1
InChIKeyHDFVHCHUIOXZPM-YLTRJXTNSA-N
MW384.37 g/mol
LogP-0.01
Rot. Bonds5

About 2-[(4S)-4-[acetyl(thiophen-2-yl)amino]-3-oxo-1,2-oxazolidin-2-yl]-4-methoxy-5-oxooxolane-2-carboxylic acid

2-[(4S)-4-[acetyl(thiophen-2-yl)amino]-3-oxo-1,2-oxazolidin-2-yl]-4-methoxy-5-oxooxolane-2-carboxylic acid (PubChem CID 67902398) has the molecular formula C15H16N2O8S and a molecular weight of 384.37 g/mol. Its IUPAC name is 2-[(4S)-4-[acetyl(thiophen-2-yl)amino]-3-oxo-1,2-oxazolidin-2-yl]-4-methoxy-5-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(4S)-4-[acetyl(thiophen-2-yl)amino]-3-oxo-1,2-oxazolidin-2-yl]-4-methoxy-5-oxooxolane-2-carboxylic acid
PubChem CID67902398
Molecular FormulaC15H16N2O8S
Molecular Weight384.37 g/mol
Exact Mass384.06
IUPAC Name2-[(4S)-4-[acetyl(thiophen-2-yl)amino]-3-oxo-1,2-oxazolidin-2-yl]-4-methoxy-5-oxooxolane-2-carboxylic acid
SMILESCOC1CC(C(=O)O)(N2OC[C@H](N(C(C)=O)c3cccs3)C2=O)OC1=O
InChIInChI=1S/C15H16N2O8S/c1-8(18)16(11-4-3-5-26-11)9-7-24-17(12(9)19)15(14(21)22)6-10(23-2)13(20)25-15/h3-5,9-10H,6-7H2,1-2H3,(H,21,22)/t9-,10?,15?/m0/s1
InChIKeyHDFVHCHUIOXZPM-YLTRJXTNSA-N
XLogP-0.01
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
CID 22841349
sodium 2-[(4S)-4-(N-acetyl-2-hydroxyanilino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 67906057
1,1,3,3-tetrathiophen-2-ylurea
CID 19774771
(6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylic acid
CID 70635301
benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-phenylsulfanylcarbonyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88843515
benzhydryl (2R,6R,7R)-7-[acetyl(thiophen-2-yl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 152767636
benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-3-(1-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70617444
(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[(4-methoxyphenyl)methoxycarbonylcarbamoyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70568123
benzhydryl (6R)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-3-(1-phenylmethoxyethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70617674
2-O-benzhydryl 3-O-ethyl (6R,7S)-7-[acetyl(thiophen-2-yl)amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 70375415
(6R)-7-[acetyl(thiophen-2-yl)amino]-3-[[(2-ethoxy-2-oxoethyl)hydrazinylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70617202
benzhydryl 2-[(4S)-4-[N-acetyl-2-(phenylmethoxycarbonylaminomethyl)anilino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 67905990

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[acetyl(thiophen-2-yl)amino]-3-oxo-1,2-oxazolidin-2-yl]-4-methoxy-5-oxooxolane-2-carboxylic acid?
The IUPAC name of 2-[(4S)-4-[acetyl(thiophen-2-yl)amino]-3-oxo-1,2-oxazolidin-2-yl]-4-methoxy-5-oxooxolane-2-carboxylic acid (CID 67902398) is 2-[(4S)-4-[acetyl(thiophen-2-yl)amino]-3-oxo-1,2-oxazolidin-2-yl]-4-methoxy-5-oxooxolane-2-carboxylic acid.
What is the SMILES notation for 2-[(4S)-4-[acetyl(thiophen-2-yl)amino]-3-oxo-1,2-oxazolidin-2-yl]-4-methoxy-5-oxooxolane-2-carboxylic acid?
The canonical SMILES for 2-[(4S)-4-[acetyl(thiophen-2-yl)amino]-3-oxo-1,2-oxazolidin-2-yl]-4-methoxy-5-oxooxolane-2-carboxylic acid is COC1CC(C(=O)O)(N2OC[C@H](N(C(C)=O)c3cccs3)C2=O)OC1=O.
What is the InChIKey of 2-[(4S)-4-[acetyl(thiophen-2-yl)amino]-3-oxo-1,2-oxazolidin-2-yl]-4-methoxy-5-oxooxolane-2-carboxylic acid?
The InChIKey is HDFVHCHUIOXZPM-YLTRJXTNSA-N. The full InChI is InChI=1S/C15H16N2O8S/c1-8(18)16(11-4-3-5-26-11)9-7-24-17(12(9)19)15(14(21)22)6-10(23-2)13(20)25-15/h3-5,9-10H,6-7H2,1-2H3,(H,21,22)/t9-,10?,15?/m0/s1.
What are the key properties of 2-[(4S)-4-[acetyl(thiophen-2-yl)amino]-3-oxo-1,2-oxazolidin-2-yl]-4-methoxy-5-oxooxolane-2-carboxylic acid?
2-[(4S)-4-[acetyl(thiophen-2-yl)amino]-3-oxo-1,2-oxazolidin-2-yl]-4-methoxy-5-oxooxolane-2-carboxylic acid has a molecular weight of 384.37 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[acetyl(thiophen-2-yl)amino]-3-oxo-1,2-oxazolidin-2-yl]-4-methoxy-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 67902398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).