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

C15H14N2O5S — CID 19855729

IUPAC3-(4-formamidophenyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(c3ccc(NC=O)cc3)SC12
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)
InChIKeyVUGPTNCQLPLKRW-UHFFFAOYSA-N
MW334.35 g/mol
LogP0.92
Rot. Bonds5

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

3-(4-formamidophenyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 19855729) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is 3-(4-formamidophenyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-formamidophenyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID19855729
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name3-(4-formamidophenyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(c3ccc(NC=O)cc3)SC12
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)
InChIKeyVUGPTNCQLPLKRW-UHFFFAOYSA-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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Related Compounds

(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
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14722173
(5R,6S)-3-(4-cyanophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70436721
[4-[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]phenyl]methyl-trimethylazanium
CID 88597948
(5R,6S)-3-[(4-aminoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57084280
(5R,6S)-3-(2-amino-3-pyridinyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18632211
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18632227
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18640767
(5R,6R)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22839179
(5S)-6-amino-7-oxo-3-phenyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22811976
(5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70348081
(5R)-3-(2-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70535831

Frequently Asked Questions

What is the IUPAC name of 3-(4-formamidophenyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-(4-formamidophenyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 19855729) is 3-(4-formamidophenyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(4-formamidophenyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(4-formamidophenyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(c3ccc(NC=O)cc3)SC12.
What is the InChIKey of 3-(4-formamidophenyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is VUGPTNCQLPLKRW-UHFFFAOYSA-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).
What are the key properties of 3-(4-formamidophenyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-(4-formamidophenyl)-6-(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 3-(4-formamidophenyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 19855729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).