(6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H16N2O3S2 — CID 54499171

IUPAC(6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1C=C(C(=O)O)N2C(=O)C(NC(=S)Cc3ccccc3)[C@@H]2S1
InChIInChI=1S/C16H16N2O3S2/c1-9-7-11(16(20)21)18-14(19)13(15(18)23-9)17-12(22)8-10-5-3-2-4-6-10/h2-7,9,13,15H,8H2,1H3,(H,17,22)(H,20,21)/t9?,13?,15-/m0/s1
InChIKeyYBFSLVNVCUDZDT-MVHHZSLRSA-N
MW348.45 g/mol
LogP1.79
Rot. Bonds4

About (6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54499171) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54499171
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name(6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1C=C(C(=O)O)N2C(=O)C(NC(=S)Cc3ccccc3)[C@@H]2S1
InChIInChI=1S/C16H16N2O3S2/c1-9-7-11(16(20)21)18-14(19)13(15(18)23-9)17-12(22)8-10-5-3-2-4-6-10/h2-7,9,13,15H,8H2,1H3,(H,17,22)(H,20,21)/t9?,13?,15-/m0/s1
InChIKeyYBFSLVNVCUDZDT-MVHHZSLRSA-N
XLogP1.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6S)-4-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54067249
benzhydryl (6R)-4-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154502710
(6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411635
(6S)-7-[(3-amino-3-thiophen-2-ylpropanoyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22805470
(6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12834149
(6R,7R)-8-oxo-7-[(2-pyridin-4-ylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88644021
2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131711257
(6S,8R,9R)-4,5-dimethyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
CID 57230372
(6R)-7-[[2-(1-cyclopropylethoxycarbonylamino)-2-phenylacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12834006
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70589764
(6R)-7-[[2-(6-amino-2-pyridinyl)-2-ethoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154416384
(6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
CID 54325284

Frequently Asked Questions

What is the IUPAC name of (6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54499171) is (6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1C=C(C(=O)O)N2C(=O)C(NC(=S)Cc3ccccc3)[C@@H]2S1.
What is the InChIKey of (6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is YBFSLVNVCUDZDT-MVHHZSLRSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-9-7-11(16(20)21)18-14(19)13(15(18)23-9)17-12(22)8-10-5-3-2-4-6-10/h2-7,9,13,15H,8H2,1H3,(H,17,22)(H,20,21)/t9?,13?,15-/m0/s1.
What are the key properties of (6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 348.45 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-methyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54499171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).