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

C19H23N4NaO5S2 — CID 23680674

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

sodium (4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23680674) has the molecular formula C19H23N4NaO5S2 and a molecular weight of 474.54 g/mol. Its IUPAC name is sodium (4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23680674
• Molecular Formula: C19H23N4NaO5S2
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.10
• IUPAC Name: sodium (4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3CN(c4nc(C(=O)N(C)C)cs4)C3)[C@H](C)C12.[Na+]
• InChI: InChI=1S/C19H24N4O5S2.Na/c1-8-13-12(9(2)24)17(26)23(13)14(18(27)28)15(8)30-10-5-22(6-10)19-20-11(7-29-19)16(25)21(3)4;/h7-10,12-13,24H,5-6H2,1-4H3,(H,27,28);/q;+1/p-1/t8-,9?,12?,13?;/m1./s1
• InChIKey: WFWAXMKDFHCOBN-PYTSNXEHSA-M
• XLogP: -3.41
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of sodium (4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23680674) is sodium (4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for sodium (4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3CN(c4nc(C(=O)N(C)C)cs4)C3)[C@H](C)C12.[Na+].

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

The InChIKey is WFWAXMKDFHCOBN-PYTSNXEHSA-M. The full InChI is InChI=1S/C19H24N4O5S2.Na/c1-8-13-12(9(2)24)17(26)23(13)14(18(27)28)15(8)30-10-5-22(6-10)19-20-11(7-29-19)16(25)21(3)4;/h7-10,12-13,24H,5-6H2,1-4H3,(H,27,28);/q;+1/p-1/t8-,9?,12?,13?;/m1./s1.

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

sodium (4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 474.54 g/mol, XLogP of -3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (4R)-3-[1-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23680674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).