(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[2-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H19N3O5S2 — CID 90949043

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[2-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[2-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 90949043) has the molecular formula C17H19N3O5S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[2-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[2-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 90949043
• Molecular Formula: C17H19N3O5S2
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.08
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[2-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CNC(=O)c1csc(C=CSC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)n1
• InChI: InChI=1S/C17H19N3O5S2/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-5-4-10-19-9(6-27-10)15(22)18-3/h4-8,11-12,21H,1-3H3,(H,18,22)(H,24,25)/t7-,8-,11-,12-/m1/s1
• InChIKey: VPSBEFFQLNCEAU-GAJNKVMBSA-N
• XLogP: 1.36
• TPSA: 119.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[2-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[2-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 90949043) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[2-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[2-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[2-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNC(=O)c1csc(C=CSC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)n1.

What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[2-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is VPSBEFFQLNCEAU-GAJNKVMBSA-N. The full InChI is InChI=1S/C17H19N3O5S2/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-5-4-10-19-9(6-27-10)15(22)18-3/h4-8,11-12,21H,1-3H3,(H,18,22)(H,24,25)/t7-,8-,11-,12-/m1/s1.

What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[2-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[2-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 409.49 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[2-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 90949043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).