Cefathiamidine

C₁₉H₂₈N₄O₆S₂ — CID 15942748

About Cefathiamidine

Cefathiamidine (PubChem CID 15942748) has the molecular formula C₁₉H₂₈N₄O₆S₂ and a molecular weight of 472.59 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-[N,N'-di(propan-2-yl)carbamimidoyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: Cefathiamidine
• PubChem CID: 15942748
• Molecular Formula: C₁₉H₂₈N₄O₆S₂
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.15
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-[N,N'-di(propan-2-yl)carbamimidoyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS/C(=N/C(C)C)NC(C)C)[C@H]2SC1
• InChI: InChI=1S/C19H28N4O6S2/c1-9(2)20-19(21-10(3)4)31-8-13(25)22-14-16(26)23-15(18(27)28)12(6-29-11(5)24)7-30-17(14)23/h9-10,14,17H,6-8H2,1-5H3,(H,20,21)(H,22,25)(H,27,28)/t14-,17-/m1/s1
• InChIKey: JYXACOFERDBGGQ-RHSMWYFYSA-N
• XLogP: 0.78
• TPSA: 137.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Cefathiamidine?

The IUPAC name of Cefathiamidine (CID 15942748) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-[N,N'-di(propan-2-yl)carbamimidoyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for Cefathiamidine?

The canonical SMILES for Cefathiamidine is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS/C(=N/C(C)C)NC(C)C)[C@H]2SC1.

What is the InChIKey of Cefathiamidine?

The InChIKey is JYXACOFERDBGGQ-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H28N4O6S2/c1-9(2)20-19(21-10(3)4)31-8-13(25)22-14-16(26)23-15(18(27)28)12(6-29-11(5)24)7-30-17(14)23/h9-10,14,17H,6-8H2,1-5H3,(H,20,21)(H,22,25)(H,27,28)/t14-,17-/m1/s1.

What are the key properties of Cefathiamidine?

Cefathiamidine has a molecular weight of 472.59 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Cefathiamidine is sourced from PubChem (CID 15942748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15942748 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5168 — approved-drug record (CC BY-SA 4.0)

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