sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C15H15N2NaO5S2 — CID 23689093

About sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23689093) has the molecular formula C15H15N2NaO5S2 and a molecular weight of 390.42 g/mol. Its IUPAC name is sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23689093
• Molecular Formula: C15H15N2NaO5S2
• Molecular Weight: 390.42 g/mol
• Exact Mass: 390.03
• IUPAC Name: sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(=O)c1ncsc1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.[Na+]
• InChI: InChI=1S/C15H16N2O5S2.Na/c1-5-10-8(6(2)18)13(20)17(10)11(14(21)22)12(5)24-15-9(7(3)19)16-4-23-15;/h4-6,8,10,18H,1-3H3,(H,21,22);/q;+1/p-1/t5-,6-,8-,10-;/m1./s1
• InChIKey: CFLHVSBJXIERLA-QMNAAURJSA-M
• XLogP: -2.74
• TPSA: 110.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.42
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23689093) is sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)c1ncsc1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.[Na+].

What is the InChIKey of sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is CFLHVSBJXIERLA-QMNAAURJSA-M. The full InChI is InChI=1S/C15H16N2O5S2.Na/c1-5-10-8(6(2)18)13(20)17(10)11(14(21)22)12(5)24-15-9(7(3)19)16-4-23-15;/h4-6,8,10,18H,1-3H3,(H,21,22);/q;+1/p-1/t5-,6-,8-,10-;/m1./s1.

What are the key properties of sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 390.42 g/mol, XLogP of -2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (4R,5S,6S)-3-[(4-acetyl-1,3-thiazol-5-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23689093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).