(6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride

C16H16Cl2N4O3S3 — CID 170847544

About (6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride

(6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride (PubChem CID 170847544) has the molecular formula C16H16Cl2N4O3S3 and a molecular weight of 479.44 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
• PubChem CID: 170847544
• Molecular Formula: C16H16Cl2N4O3S3
• Molecular Weight: 479.44 g/mol
• Exact Mass: 477.98
• IUPAC Name: (6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
• SMILES: C[n+]1ccc(-c2csc(SC3=C(C(=O)[O-])N4C(=O)[C@@H](N)[C@H]4SC3)n2)cc1.Cl.Cl
• InChI: InChI=1S/C16H14N4O3S3.2ClH/c1-19-4-2-8(3-5-19)9-6-25-16(18-9)26-10-7-24-14-11(17)13(21)20(14)12(10)15(22)23;;/h2-6,11,14H,7,17H2,1H3;2*1H/t11-,14-;;/m1../s1
• InChIKey: SCEMEDZWEIWQPU-WGSPLUPMSA-N
• XLogP: 0.77
• TPSA: 103.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.44
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

The IUPAC name of (6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride (CID 170847544) is (6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride.

What is the SMILES notation for (6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

The canonical SMILES for (6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride is C[n+]1ccc(-c2csc(SC3=C(C(=O)[O-])N4C(=O)[C@@H](N)[C@H]4SC3)n2)cc1.Cl.Cl.

What is the InChIKey of (6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

The InChIKey is SCEMEDZWEIWQPU-WGSPLUPMSA-N. The full InChI is InChI=1S/C16H14N4O3S3.2ClH/c1-19-4-2-8(3-5-19)9-6-25-16(18-9)26-10-7-24-14-11(17)13(21)20(14)12(10)15(22)23;;/h2-6,11,14H,7,17H2,1H3;2*1H/t11-,14-;;/m1../s1.

What are the key properties of (6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

(6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride has a molecular weight of 479.44 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride is sourced from PubChem (CID 170847544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).