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

C20H20N4O5S2 — CID 68600769

About (4R,5S,6S)-3-[(Z)-2-[4-(3-cyanoazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-3-[(Z)-2-[4-(3-cyanoazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 68600769) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(Z)-2-[4-(3-cyanoazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenyl]sulfanyl-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-[(Z)-2-[4-(3-cyanoazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 68600769
• Molecular Formula: C20H20N4O5S2
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.09
• IUPAC Name: (4R,5S,6S)-3-[(Z)-2-[4-(3-cyanoazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenyl]sulfanyl-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(S/C=C\c3nc(C(=O)N4CC(C#N)C4)cs3)[C@H](C)[C@H]12
• InChI: InChI=1S/C20H20N4O5S2/c1-9-15-14(10(2)25)19(27)24(15)16(20(28)29)17(9)30-4-3-13-22-12(8-31-13)18(26)23-6-11(5-21)7-23/h3-4,8-11,14-15,25H,6-7H2,1-2H3,(H,28,29)/b4-3-/t9-,10-,14-,15-/m1/s1
• InChIKey: AEFZXUZOXVHVIN-RJVRETLRSA-N
• XLogP: 1.60
• TPSA: 134.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(Z)-2-[4-(3-cyanoazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenyl]sulfanyl-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-[(Z)-2-[4-(3-cyanoazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 68600769) is (4R,5S,6S)-3-[(Z)-2-[4-(3-cyanoazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenyl]sulfanyl-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-[(Z)-2-[4-(3-cyanoazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenyl]sulfanyl-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-[(Z)-2-[4-(3-cyanoazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenyl]sulfanyl-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(S/C=C\c3nc(C(=O)N4CC(C#N)C4)cs3)[C@H](C)[C@H]12.

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

The InChIKey is AEFZXUZOXVHVIN-RJVRETLRSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-9-15-14(10(2)25)19(27)24(15)16(20(28)29)17(9)30-4-3-13-22-12(8-31-13)18(26)23-6-11(5-21)7-23/h3-4,8-11,14-15,25H,6-7H2,1-2H3,(H,28,29)/b4-3-/t9-,10-,14-,15-/m1/s1.

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

(4R,5S,6S)-3-[(Z)-2-[4-(3-cyanoazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 460.54 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(Z)-2-[4-(3-cyanoazetidine-1-carbonyl)-1,3-thiazol-2-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 68600769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).