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

C17H17N3O4S2 — CID 91398113

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

(4R,5S,6S)-3-[2-[4-(cyanomethyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 91398113) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is (4R,5S,6S)-3-[2-[4-(cyanomethyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[2-[4-(cyanomethyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 91398113
• Molecular Formula: C17H17N3O4S2
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.07
• IUPAC Name: (4R,5S,6S)-3-[2-[4-(cyanomethyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC=Cc3nc(CC#N)cs3)[C@H](C)[C@H]12
• InChI: InChI=1S/C17H17N3O4S2/c1-8-13-12(9(2)21)16(22)20(13)14(17(23)24)15(8)25-6-4-11-19-10(3-5-18)7-26-11/h4,6-9,12-13,21H,3H2,1-2H3,(H,23,24)/t8-,9-,12-,13-/m1/s1
• InChIKey: VEWOFPGOCWRVIC-NRMKKVEVSA-N
• XLogP: 2.07
• TPSA: 114.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S)-3-[2-[4-(cyanomethyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 91398113) is (4R,5S,6S)-3-[2-[4-(cyanomethyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6S)-3-[2-[4-(cyanomethyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC=Cc3nc(CC#N)cs3)[C@H](C)[C@H]12.

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

The InChIKey is VEWOFPGOCWRVIC-NRMKKVEVSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-8-13-12(9(2)21)16(22)20(13)14(17(23)24)15(8)25-6-4-11-19-10(3-5-18)7-26-11/h4,6-9,12-13,21H,3H2,1-2H3,(H,23,24)/t8-,9-,12-,13-/m1/s1.

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

(4R,5S,6S)-3-[2-[4-(cyanomethyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[2-[4-(cyanomethyl)-1,3-thiazol-2-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 91398113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).