(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methyl-2H-thiadiazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H19N3O4S2 — CID 57130482

About (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methyl-2H-thiadiazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methyl-2H-thiadiazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57130482) has the molecular formula C14H19N3O4S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methyl-2H-thiadiazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methyl-2H-thiadiazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 57130482
• Molecular Formula: C14H19N3O4S2
• Molecular Weight: 357.46 g/mol
• Exact Mass: 357.08
• IUPAC Name: (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methyl-2H-thiadiazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCC3=CSNN3C)[C@H](C)[C@@H]12
• InChI: InChI=1S/C14H19N3O4S2/c1-6-10-9(7(2)18)13(19)17(10)11(14(20)21)12(6)22-4-8-5-23-15-16(8)3/h5-7,9-10,15,18H,4H2,1-3H3,(H,20,21)/t6-,7-,9-,10+/m1/s1
• InChIKey: LYZZQZSWXDIRAO-ZXZZCXTASA-N
• XLogP: 0.81
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.46
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methyl-2H-thiadiazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methyl-2H-thiadiazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57130482) is (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methyl-2H-thiadiazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methyl-2H-thiadiazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methyl-2H-thiadiazol-4-yl)methylsulfanyl]-7-oxo-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(SCC3=CSNN3C)[C@H](C)[C@@H]12.

What is the InChIKey of (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methyl-2H-thiadiazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is LYZZQZSWXDIRAO-ZXZZCXTASA-N. The full InChI is InChI=1S/C14H19N3O4S2/c1-6-10-9(7(2)18)13(19)17(10)11(14(20)21)12(6)22-4-8-5-23-15-16(8)3/h5-7,9-10,15,18H,4H2,1-3H3,(H,20,21)/t6-,7-,9-,10+/m1/s1.

What are the key properties of (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methyl-2H-thiadiazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methyl-2H-thiadiazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 357.46 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methyl-2H-thiadiazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57130482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).