(5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H14N2O5S — CID 15107174

IUPAC(5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(NC=O)cc3)S[C@H]12
InChIInChI=1S/C15H14N2O5S/c1-7(19)10-13(20)17-11(15(21)22)12(23-14(10)17)8-2-4-9(5-3-8)16-6-18/h2-7,10,14,19H,1H3,(H,16,18)(H,21,22)/t7-,10+,14-/m1/s1
InChIKeyVUGPTNCQLPLKRW-LJXOEOAUSA-N
MW334.35 g/mol
LogP0.92
Rot. Bonds5

About (5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 15107174) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is (5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID15107174
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name(5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(NC=O)cc3)S[C@H]12
InChIInChI=1S/C15H14N2O5S/c1-7(19)10-13(20)17-11(15(21)22)12(23-14(10)17)8-2-4-9(5-3-8)16-6-18/h2-7,10,14,19H,1H3,(H,16,18)(H,21,22)/t7-,10+,14-/m1/s1
InChIKeyVUGPTNCQLPLKRW-LJXOEOAUSA-N
XLogP0.92
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 15107174) is (5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(NC=O)cc3)S[C@H]12.
What is the InChIKey of (5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is VUGPTNCQLPLKRW-LJXOEOAUSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-7(19)10-13(20)17-11(15(21)22)12(23-14(10)17)8-2-4-9(5-3-8)16-6-18/h2-7,10,14,19H,1H3,(H,16,18)(H,21,22)/t7-,10+,14-/m1/s1.
What are the key properties of (5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 15107174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).