(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H18N4O6S2 — CID 57014373

About (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57014373) has the molecular formula C15H18N4O6S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57014373
• Molecular Formula: C15H18N4O6S2
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.07
• IUPAC Name: (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COCC1=C(C(=O)O)N2C(=O)[C@](NC(=O)Cc3csc(N)n3)(OC)[C@@H]2SC1
• InChI: InChI=1S/C15H18N4O6S2/c1-24-4-7-5-26-13-15(25-2,12(23)19(13)10(7)11(21)22)18-9(20)3-8-6-27-14(16)17-8/h6,13H,3-5H2,1-2H3,(H2,16,17)(H,18,20)(H,21,22)/t13-,15-/m0/s1
• InChIKey: IVABMQWEOOYAMM-ZFWWWQNUSA-N
• XLogP: -0.37
• TPSA: 144.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	-0.37
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 (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57014373) is (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCC1=C(C(=O)O)N2C(=O)[C@](NC(=O)Cc3csc(N)n3)(OC)[C@@H]2SC1.

What is the InChIKey of (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IVABMQWEOOYAMM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H18N4O6S2/c1-24-4-7-5-26-13-15(25-2,12(23)19(13)10(7)11(21)22)18-9(20)3-8-6-27-14(16)17-8/h6,13H,3-5H2,1-2H3,(H2,16,17)(H,18,20)(H,21,22)/t13-,15-/m0/s1.

What are the key properties of (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 414.47 g/mol, XLogP of -0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-7-methoxy-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57014373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).