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

C19H21N3O5S2 — CID 91478886

About (4R,5S,6S)-3-[2-[4-(azetidine-1-carbonyl)-1,3-thiazol-5-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-(azetidine-1-carbonyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 91478886) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (4R,5S,6S)-3-[2-[4-(azetidine-1-carbonyl)-1,3-thiazol-5-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-(azetidine-1-carbonyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 91478886
• Molecular Formula: C19H21N3O5S2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.09
• IUPAC Name: (4R,5S,6S)-3-[2-[4-(azetidine-1-carbonyl)-1,3-thiazol-5-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=Cc3scnc3C(=O)N3CCC3)[C@H](C)[C@H]12
• InChI: InChI=1S/C19H21N3O5S2/c1-9-14-12(10(2)23)17(24)22(14)15(19(26)27)16(9)28-7-4-11-13(20-8-29-11)18(25)21-5-3-6-21/h4,7-10,12,14,23H,3,5-6H2,1-2H3,(H,26,27)/t9-,10-,12-,14-/m1/s1
• InChIKey: NWNXYDYQQKDTBN-BGOOENEXSA-N
• XLogP: 1.85
• TPSA: 111.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	1.85
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-(azetidine-1-carbonyl)-1,3-thiazol-5-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-(azetidine-1-carbonyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 91478886) is (4R,5S,6S)-3-[2-[4-(azetidine-1-carbonyl)-1,3-thiazol-5-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-(azetidine-1-carbonyl)-1,3-thiazol-5-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-(azetidine-1-carbonyl)-1,3-thiazol-5-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=Cc3scnc3C(=O)N3CCC3)[C@H](C)[C@H]12.

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

The InChIKey is NWNXYDYQQKDTBN-BGOOENEXSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-9-14-12(10(2)23)17(24)22(14)15(19(26)27)16(9)28-7-4-11-13(20-8-29-11)18(25)21-5-3-6-21/h4,7-10,12,14,23H,3,5-6H2,1-2H3,(H,26,27)/t9-,10-,12-,14-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[2-[4-(azetidine-1-carbonyl)-1,3-thiazol-5-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-(azetidine-1-carbonyl)-1,3-thiazol-5-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 435.53 g/mol, XLogP of 1.85, 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-(azetidine-1-carbonyl)-1,3-thiazol-5-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 91478886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).