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

C13H15N3O5S2 — CID 10383701

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

(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10383701) has the molecular formula C13H15N3O5S2 and a molecular weight of 357.41 g/mol. Its IUPAC name is (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 10383701
• Molecular Formula: C13H15N3O5S2
• Molecular Weight: 357.41 g/mol
• Exact Mass: 357.05
• IUPAC Name: (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-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(CSc3nncs3)[C@@H](CO)[C@H]12
• InChI: InChI=1S/C13H15N3O5S2/c1-5(18)8-9-6(2-17)7(3-22-13-15-14-4-23-13)10(12(20)21)16(9)11(8)19/h4-6,8-9,17-18H,2-3H2,1H3,(H,20,21)/t5-,6-,8-,9-/m1/s1
• InChIKey: GFTOBLYKVSCJEX-SQEXRHODSA-N
• XLogP: -0.20
• TPSA: 123.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.41
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10383701) is (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-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-(hydroxymethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-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(CSc3nncs3)[C@@H](CO)[C@H]12.

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

The InChIKey is GFTOBLYKVSCJEX-SQEXRHODSA-N. The full InChI is InChI=1S/C13H15N3O5S2/c1-5(18)8-9-6(2-17)7(3-22-13-15-14-4-23-13)10(12(20)21)16(9)11(8)19/h4-6,8-9,17-18H,2-3H2,1H3,(H,20,21)/t5-,6-,8-,9-/m1/s1.

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

(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of -0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-7-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10383701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).