sodium (4R)-3-[1-[4-(cyclohexylcarbamoyl)-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

C23H29N4NaO5S2 — CID 23667959

About sodium (4R)-3-[1-[4-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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 23667959) has the molecular formula C23H29N4NaO5S2 and a molecular weight of 528.63 g/mol. Its IUPAC name is sodium (4R)-3-[1-[4-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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: 23667959
• Molecular Formula: C23H29N4NaO5S2
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.15
• IUPAC Name: sodium (4R)-3-[1-[4-(cyclohexylcarbamoyl)-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)NC5CCCCC5)cs4)C3)[C@H](C)C12.[Na+]
• InChI: InChI=1S/C23H30N4O5S2.Na/c1-11-17-16(12(2)28)21(30)27(17)18(22(31)32)19(11)34-14-8-26(9-14)23-25-15(10-33-23)20(29)24-13-6-4-3-5-7-13;/h10-14,16-17,28H,3-9H2,1-2H3,(H,24,29)(H,31,32);/q;+1/p-1/t11-,12?,16?,17?;/m1./s1
• InChIKey: JXHFJWYXMZKQMD-QUZMGXEJSA-M
• XLogP: -2.05
• TPSA: 125.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of sodium (4R)-3-[1-[4-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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 23667959) is sodium (4R)-3-[1-[4-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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)NC5CCCCC5)cs4)C3)[C@H](C)C12.[Na+].

What is the InChIKey of sodium (4R)-3-[1-[4-(cyclohexylcarbamoyl)-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 JXHFJWYXMZKQMD-QUZMGXEJSA-M. The full InChI is InChI=1S/C23H30N4O5S2.Na/c1-11-17-16(12(2)28)21(30)27(17)18(22(31)32)19(11)34-14-8-26(9-14)23-25-15(10-33-23)20(29)24-13-6-4-3-5-7-13;/h10-14,16-17,28H,3-9H2,1-2H3,(H,24,29)(H,31,32);/q;+1/p-1/t11-,12?,16?,17?;/m1./s1.

What are the key properties of sodium (4R)-3-[1-[4-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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 528.63 g/mol, XLogP of -2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (4R)-3-[1-[4-(cyclohexylcarbamoyl)-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 23667959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).