(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C12H15N5O4S — CID 70409465

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70409465) has the molecular formula C12H15N5O4S and a molecular weight of 325.35 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 70409465
• Molecular Formula: C12H15N5O4S
• Molecular Weight: 325.35 g/mol
• Exact Mass: 325.08
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@H](CC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1)n1cnnn1
• InChI: InChI=1S/C12H15N5O4S/c1-5(16-4-13-14-15-16)3-7-9(12(20)21)17-10(19)8(6(2)18)11(17)22-7/h4-6,8,11,18H,3H2,1-2H3,(H,20,21)/t5-,6-,8+,11-/m1/s1
• InChIKey: LATKWGYFDZAEJD-JJCHFMHPSA-N
• XLogP: -0.17
• TPSA: 121.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.35
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70409465) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@H](CC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1)n1cnnn1.

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

The InChIKey is LATKWGYFDZAEJD-JJCHFMHPSA-N. The full InChI is InChI=1S/C12H15N5O4S/c1-5(16-4-13-14-15-16)3-7-9(12(20)21)17-10(19)8(6(2)18)11(17)22-7/h4-6,8,11,18H,3H2,1-2H3,(H,20,21)/t5-,6-,8+,11-/m1/s1.

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 325.35 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-2-(tetrazol-1-yl)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70409465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).