6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(4-phenyl-1,3-oxazol-2-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C19H18N2O5S — CID 18923049

IUPAC6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(4-phenyl-1,3-oxazol-2-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccccc4)co3)C(C)C12
InChIInChI=1S/C19H18N2O5S/c1-9-14-13(10(2)22)17(23)21(14)15(18(24)25)16(9)27-19-20-12(8-26-19)11-6-4-3-5-7-11/h3-10,13-14,22H,1-2H3,(H,24,25)
InChIKeyRCEBWAOPBSXHPW-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.59
Rot. Bonds5

About 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(4-phenyl-1,3-oxazol-2-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(4-phenyl-1,3-oxazol-2-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 18923049) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(4-phenyl-1,3-oxazol-2-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(4-phenyl-1,3-oxazol-2-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID18923049
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(4-phenyl-1,3-oxazol-2-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccccc4)co3)C(C)C12
InChIInChI=1S/C19H18N2O5S/c1-9-14-13(10(2)22)17(23)21(14)15(18(24)25)16(9)27-19-20-12(8-26-19)11-6-4-3-5-7-11/h3-10,13-14,22H,1-2H3,(H,24,25)
InChIKeyRCEBWAOPBSXHPW-UHFFFAOYSA-N
XLogP2.59
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(4-phenyl-1,3-oxazol-2-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-(1-hydroxyethyl)-4-methyl-3-[[4-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 74996300
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[4-[(3S)-pyrrolidin-3-yl]-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11143737
(4R,5S,6R)-3-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844162
(4R,5S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-(2-methyl-1,2,4-triazol-2-ium-1-yl)propan-2-ylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 71166835
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(oxan-2-ylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844202
(4R,5S,6S)-6-(1-hydroxyethyl)-3-(2-methoxy-2-oxoethyl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 138675187
(4R,5S,6S)-3-[(5,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15894416
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-1-ium-6-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10090170
6-(1-hydroxyethyl)-3-[[4-[2-(hydroxymethyl)-1-methyl-2,5-dihydropyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10274792
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(4-methylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54761236
(4R)-3-[1-[4-(azetidine-1-carbonyl)-1,3-oxazol-2-yl]azetidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10183671
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14305053

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(4-phenyl-1,3-oxazol-2-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(4-phenyl-1,3-oxazol-2-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 18923049) is 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(4-phenyl-1,3-oxazol-2-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(4-phenyl-1,3-oxazol-2-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(4-phenyl-1,3-oxazol-2-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccccc4)co3)C(C)C12.
What is the InChIKey of 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(4-phenyl-1,3-oxazol-2-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is RCEBWAOPBSXHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-9-14-13(10(2)22)17(23)21(14)15(18(24)25)16(9)27-19-20-12(8-26-19)11-6-4-3-5-7-11/h3-10,13-14,22H,1-2H3,(H,24,25).
What are the key properties of 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(4-phenyl-1,3-oxazol-2-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(4-phenyl-1,3-oxazol-2-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 386.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(4-phenyl-1,3-oxazol-2-yl)sulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 18923049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).