sodium (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclohexane]-2-carboxylate

C22H22N3NaO5S — CID 70604801

About sodium (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclohexane]-2-carboxylate

sodium (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclohexane]-2-carboxylate (PubChem CID 70604801) has the molecular formula C22H22N3NaO5S and a molecular weight of 463.49 g/mol. Its IUPAC name is sodium (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclohexane]-2-carboxylate.

Molecular Properties

• Compound Name: sodium (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclohexane]-2-carboxylate
• PubChem CID: 70604801
• Molecular Formula: C22H22N3NaO5S
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.12
• IUPAC Name: sodium (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclohexane]-2-carboxylate
• SMILES: Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C(C(=O)[O-])C3(CCCCC3)S[C@@H]12.[Na+]
• InChI: InChI=1S/C22H23N3O5S.Na/c1-12-14(15(24-30-12)13-8-4-2-5-9-13)18(26)23-16-19(27)25-17(21(28)29)22(31-20(16)25)10-6-3-7-11-22;/h2,4-5,8-9,16-17,20H,3,6-7,10-11H2,1H3,(H,23,26)(H,28,29);/q;+1/p-1/t16?,17?,20-;/m0./s1
• InChIKey: YJPNOIAZLVDTGR-KQAKAMLZSA-M
• XLogP: -1.51
• TPSA: 115.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of sodium (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclohexane]-2-carboxylate?

The IUPAC name of sodium (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclohexane]-2-carboxylate (CID 70604801) is sodium (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclohexane]-2-carboxylate.

What is the SMILES notation for sodium (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclohexane]-2-carboxylate?

The canonical SMILES for sodium (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclohexane]-2-carboxylate is Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C(C(=O)[O-])C3(CCCCC3)S[C@@H]12.[Na+].

What is the InChIKey of sodium (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclohexane]-2-carboxylate?

The InChIKey is YJPNOIAZLVDTGR-KQAKAMLZSA-M. The full InChI is InChI=1S/C22H23N3O5S.Na/c1-12-14(15(24-30-12)13-8-4-2-5-9-13)18(26)23-16-19(27)25-17(21(28)29)22(31-20(16)25)10-6-3-7-11-22;/h2,4-5,8-9,16-17,20H,3,6-7,10-11H2,1H3,(H,23,26)(H,28,29);/q;+1/p-1/t16?,17?,20-;/m0./s1.

What are the key properties of sodium (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclohexane]-2-carboxylate?

sodium (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclohexane]-2-carboxylate has a molecular weight of 463.49 g/mol, XLogP of -1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclohexane]-2-carboxylate is sourced from PubChem (CID 70604801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).