sodium 3-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C19H19N4NaO4S3 — CID 23716678

About sodium 3-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium 3-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23716678) has the molecular formula C19H19N4NaO4S3 and a molecular weight of 486.58 g/mol. Its IUPAC name is sodium 3-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium 3-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 23716678
• Molecular Formula: C19H19N4NaO4S3
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.05
• IUPAC Name: sodium 3-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: Cc1nnc(SCC2(C)SC3C(NC(=O)Cc4ccccc4)C(=O)N3C2C(=O)[O-])s1.[Na+]
• InChI: InChI=1S/C19H20N4O4S3.Na/c1-10-21-22-18(29-10)28-9-19(2)14(17(26)27)23-15(25)13(16(23)30-19)20-12(24)8-11-6-4-3-5-7-11;/h3-7,13-14,16H,8-9H2,1-2H3,(H,20,24)(H,26,27);/q;+1/p-1
• InChIKey: JUWPLSAYLIDNIX-UHFFFAOYSA-M
• XLogP: -2.54
• TPSA: 115.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of sodium 3-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium 3-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23716678) is sodium 3-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium 3-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium 3-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is Cc1nnc(SCC2(C)SC3C(NC(=O)Cc4ccccc4)C(=O)N3C2C(=O)[O-])s1.[Na+].

What is the InChIKey of sodium 3-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is JUWPLSAYLIDNIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20N4O4S3.Na/c1-10-21-22-18(29-10)28-9-19(2)14(17(26)27)23-15(25)13(16(23)30-19)20-12(24)8-11-6-4-3-5-7-11;/h3-7,13-14,16H,8-9H2,1-2H3,(H,20,24)(H,26,27);/q;+1/p-1.

What are the key properties of sodium 3-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium 3-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 486.58 g/mol, XLogP of -2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23716678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).