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

C18H22N4O5S2 — CID 10276330

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

(4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10276330) has the molecular formula C18H22N4O5S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 10276330
• Molecular Formula: C18H22N4O5S2
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.10
• IUPAC Name: (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CNC(=O)c1csc(N2CC(SC3=C(C(=O)O)N4C(=O)C(C(C)O)C4[C@H]3C)C2)n1
• InChI: InChI=1S/C18H22N4O5S2/c1-7-12-11(8(2)23)16(25)22(12)13(17(26)27)14(7)29-9-4-21(5-9)18-20-10(6-28-18)15(24)19-3/h6-9,11-12,23H,4-5H2,1-3H3,(H,19,24)(H,26,27)/t7-,8?,11?,12?/m1/s1
• InChIKey: PSIICDAYMKCIIH-OIUOUZHSSA-N
• XLogP: 0.58
• TPSA: 123.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10276330) is (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNC(=O)c1csc(N2CC(SC3=C(C(=O)O)N4C(=O)C(C(C)O)C4[C@H]3C)C2)n1.

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

The InChIKey is PSIICDAYMKCIIH-OIUOUZHSSA-N. The full InChI is InChI=1S/C18H22N4O5S2/c1-7-12-11(8(2)23)16(25)22(12)13(17(26)27)14(7)29-9-4-21(5-9)18-20-10(6-28-18)15(24)19-3/h6-9,11-12,23H,4-5H2,1-3H3,(H,19,24)(H,26,27)/t7-,8?,11?,12?/m1/s1.

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

(4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 438.53 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-(1-hydroxyethyl)-4-methyl-3-[1-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10276330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).