2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid

C19H18ClN3O7S — CID 91971681

IUPAC2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)N(CCO)c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIInChI=1S/C19H18ClN3O7S/c20-15-6-5-14(31-15)16(25)21-9-13-10-23(19(29)30-13)12-3-1-11(2-4-12)22(7-8-24)17(26)18(27)28/h1-6,13,24H,7-10H2,(H,21,25)(H,27,28)/t13-/m0/s1
InChIKeyACZBOAUOQTVZSF-ZDUSSCGKSA-N
MW467.89 g/mol
LogP1.57
Rot. Bonds7

About 2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid

2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid (PubChem CID 91971681) has the molecular formula C19H18ClN3O7S and a molecular weight of 467.89 g/mol. Its IUPAC name is 2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid
PubChem CID91971681
Molecular FormulaC19H18ClN3O7S
Molecular Weight467.89 g/mol
Exact Mass467.06
IUPAC Name2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)N(CCO)c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIInChI=1S/C19H18ClN3O7S/c20-15-6-5-14(31-15)16(25)21-9-13-10-23(19(29)30-13)12-3-1-11(2-4-12)22(7-8-24)17(26)18(27)28/h1-6,13,24H,7-10H2,(H,21,25)(H,27,28)/t13-/m0/s1
InChIKeyACZBOAUOQTVZSF-ZDUSSCGKSA-N
XLogP1.57
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.89
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid (CID 91971681) is 2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid is O=C(O)C(=O)N(CCO)c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1.
What is the InChIKey of 2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid?
The InChIKey is ACZBOAUOQTVZSF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18ClN3O7S/c20-15-6-5-14(31-15)16(25)21-9-13-10-23(19(29)30-13)12-3-1-11(2-4-12)22(7-8-24)17(26)18(27)28/h1-6,13,24H,7-10H2,(H,21,25)(H,27,28)/t13-/m0/s1.
What are the key properties of 2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid?
2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid has a molecular weight of 467.89 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid is sourced from PubChem (CID 91971681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).