(6S)-7-amino-3-[[1-(3-carboxyprop-1-enyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H14N6O5S2 — CID 54466256

About (6S)-7-amino-3-[[1-(3-carboxyprop-1-enyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-amino-3-[[1-(3-carboxyprop-1-enyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54466256) has the molecular formula C13H14N6O5S2 and a molecular weight of 398.43 g/mol. Its IUPAC name is (6S)-7-amino-3-[[1-(3-carboxyprop-1-enyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-amino-3-[[1-(3-carboxyprop-1-enyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54466256
• Molecular Formula: C13H14N6O5S2
• Molecular Weight: 398.43 g/mol
• Exact Mass: 398.05
• IUPAC Name: (6S)-7-amino-3-[[1-(3-carboxyprop-1-enyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C=CCC(=O)O)CS[C@@H]12
• InChI: InChI=1S/C13H14N6O5S2/c14-8-10(22)19-9(12(23)24)6(4-25-11(8)19)5-26-13-15-16-17-18(13)3-1-2-7(20)21/h1,3,8,11H,2,4-5,14H2,(H,20,21)(H,23,24)/t8?,11-/m0/s1
• InChIKey: XFBDSBMJRZZOHL-LYNSQETBSA-N
• XLogP: -0.71
• TPSA: 164.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.43
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-[[1-(3-carboxyprop-1-enyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-amino-3-[[1-(3-carboxyprop-1-enyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54466256) is (6S)-7-amino-3-[[1-(3-carboxyprop-1-enyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-amino-3-[[1-(3-carboxyprop-1-enyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-amino-3-[[1-(3-carboxyprop-1-enyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C=CCC(=O)O)CS[C@@H]12.

What is the InChIKey of (6S)-7-amino-3-[[1-(3-carboxyprop-1-enyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XFBDSBMJRZZOHL-LYNSQETBSA-N. The full InChI is InChI=1S/C13H14N6O5S2/c14-8-10(22)19-9(12(23)24)6(4-25-11(8)19)5-26-13-15-16-17-18(13)3-1-2-7(20)21/h1,3,8,11H,2,4-5,14H2,(H,20,21)(H,23,24)/t8?,11-/m0/s1.

What are the key properties of (6S)-7-amino-3-[[1-(3-carboxyprop-1-enyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-amino-3-[[1-(3-carboxyprop-1-enyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 398.43 g/mol, XLogP of -0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-amino-3-[[1-(3-carboxyprop-1-enyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54466256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).