(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H16N4O7S2 — CID 141242706

About (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 141242706) has the molecular formula C15H16N4O7S2 and a molecular weight of 428.45 g/mol. Its IUPAC name is (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 141242706
• Molecular Formula: C15H16N4O7S2
• Molecular Weight: 428.45 g/mol
• Exact Mass: 428.05
• IUPAC Name: (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(NC(=O)Cc2nccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
• InChI: InChI=1S/C15H16N4O7S2/c1-25-15(18-8(20)4-9-17-2-3-27-9)12(23)19-10(11(21)22)7(5-26-14(16)24)6-28-13(15)19/h2-3,13H,4-6H2,1H3,(H2,16,24)(H,18,20)(H,21,22)/t13-,15+/m1/s1
• InChIKey: NBFBWORLYAMPRE-HIFRSBDPSA-N
• XLogP: -0.51
• TPSA: 161.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.45
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 141242706) is (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)Cc2nccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21.

What is the InChIKey of (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NBFBWORLYAMPRE-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H16N4O7S2/c1-25-15(18-8(20)4-9-17-2-3-27-9)12(23)19-10(11(21)22)7(5-26-14(16)24)6-28-13(15)19/h2-3,13H,4-6H2,1H3,(H2,16,24)(H,18,20)(H,21,22)/t13-,15+/m1/s1.

What are the key properties of (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 428.45 g/mol, XLogP of -0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 141242706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).