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

C18H18N4O5S2 — CID 11999821

About (4R,5S,6S)-3-[(Z)-2-[4-(cyanomethylcarbamoyl)-1,3-thiazol-5-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-(cyanomethylcarbamoyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 11999821) has the molecular formula C18H18N4O5S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(Z)-2-[4-(cyanomethylcarbamoyl)-1,3-thiazol-5-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-(cyanomethylcarbamoyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 11999821
• Molecular Formula: C18H18N4O5S2
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.07
• IUPAC Name: (4R,5S,6S)-3-[(Z)-2-[4-(cyanomethylcarbamoyl)-1,3-thiazol-5-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\c3scnc3C(=O)NCC#N)[C@H](C)[C@H]12
• InChI: InChI=1S/C18H18N4O5S2/c1-8-13-11(9(2)23)17(25)22(13)14(18(26)27)15(8)28-6-3-10-12(21-7-29-10)16(24)20-5-4-19/h3,6-9,11,13,23H,5H2,1-2H3,(H,20,24)(H,26,27)/b6-3-/t8-,9-,11-,13-/m1/s1
• InChIKey: OTGGYHGLMFBEJX-SOIUBXJMSA-N
• XLogP: 1.25
• TPSA: 143.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(Z)-2-[4-(cyanomethylcarbamoyl)-1,3-thiazol-5-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-(cyanomethylcarbamoyl)-1,3-thiazol-5-yl]ethenyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 11999821) is (4R,5S,6S)-3-[(Z)-2-[4-(cyanomethylcarbamoyl)-1,3-thiazol-5-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-(cyanomethylcarbamoyl)-1,3-thiazol-5-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-(cyanomethylcarbamoyl)-1,3-thiazol-5-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\c3scnc3C(=O)NCC#N)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(Z)-2-[4-(cyanomethylcarbamoyl)-1,3-thiazol-5-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 OTGGYHGLMFBEJX-SOIUBXJMSA-N. The full InChI is InChI=1S/C18H18N4O5S2/c1-8-13-11(9(2)23)17(25)22(13)14(18(26)27)15(8)28-6-3-10-12(21-7-29-10)16(24)20-5-4-19/h3,6-9,11,13,23H,5H2,1-2H3,(H,20,24)(H,26,27)/b6-3-/t8-,9-,11-,13-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(Z)-2-[4-(cyanomethylcarbamoyl)-1,3-thiazol-5-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-(cyanomethylcarbamoyl)-1,3-thiazol-5-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 434.50 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(Z)-2-[4-(cyanomethylcarbamoyl)-1,3-thiazol-5-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 11999821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).