2-[3-[[(4R,5S,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]azetidin-1-yl]-1,3-thiazole-4-carboxylate

C17H17N3O6S2-2 — CID 58595111

About 2-[3-[[(4R,5S,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]azetidin-1-yl]-1,3-thiazole-4-carboxylate

2-[3-[[(4R,5S,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]azetidin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 58595111) has the molecular formula C17H17N3O6S2-2 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[3-[[(4R,5S,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]azetidin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-[3-[[(4R,5S,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]azetidin-1-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 58595111
• Molecular Formula: C17H17N3O6S2-2
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.06
• IUPAC Name: 2-[3-[[(4R,5S,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]azetidin-1-yl]-1,3-thiazole-4-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3CN(c4nc(C(=O)[O-])cs4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C17H19N3O6S2/c1-6-11-10(7(2)21)14(22)20(11)12(16(25)26)13(6)28-8-3-19(4-8)17-18-9(5-27-17)15(23)24/h5-8,10-11,21H,3-4H2,1-2H3,(H,23,24)(H,25,26)/p-2/t6-,7-,10-,11-/m1/s1
• InChIKey: NYABEDWOFLVDLG-JJHYMCDRSA-L
• XLogP: -1.75
• TPSA: 136.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4R,5S,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]azetidin-1-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of 2-[3-[[(4R,5S,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]azetidin-1-yl]-1,3-thiazole-4-carboxylate (CID 58595111) is 2-[3-[[(4R,5S,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]azetidin-1-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for 2-[3-[[(4R,5S,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]azetidin-1-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for 2-[3-[[(4R,5S,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]azetidin-1-yl]-1,3-thiazole-4-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3CN(c4nc(C(=O)[O-])cs4)C3)[C@H](C)[C@H]12.

What is the InChIKey of 2-[3-[[(4R,5S,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]azetidin-1-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is NYABEDWOFLVDLG-JJHYMCDRSA-L. The full InChI is InChI=1S/C17H19N3O6S2/c1-6-11-10(7(2)21)14(22)20(11)12(16(25)26)13(6)28-8-3-19(4-8)17-18-9(5-27-17)15(23)24/h5-8,10-11,21H,3-4H2,1-2H3,(H,23,24)(H,25,26)/p-2/t6-,7-,10-,11-/m1/s1.

What are the key properties of 2-[3-[[(4R,5S,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]azetidin-1-yl]-1,3-thiazole-4-carboxylate?

2-[3-[[(4R,5S,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]azetidin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 423.47 g/mol, XLogP of -1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(4R,5S,6S)-2-carboxylato-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]azetidin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58595111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).