(6S)-3-(2-cyanoethenylsulfanylmethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H16N6O6S3 — CID 57291836

About (6S)-3-(2-cyanoethenylsulfanylmethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(2-cyanoethenylsulfanylmethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57291836) has the molecular formula C18H16N6O6S3 and a molecular weight of 508.56 g/mol. Its IUPAC name is (6S)-3-(2-cyanoethenylsulfanylmethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(2-cyanoethenylsulfanylmethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57291836
• Molecular Formula: C18H16N6O6S3
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.03
• IUPAC Name: (6S)-3-(2-cyanoethenylsulfanylmethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC=CC#N)CS[C@@H]12)c1csc(NC=O)n1
• InChI: InChI=1S/C18H16N6O6S3/c1-30-23-11(10-7-33-18(21-10)20-8-25)14(26)22-12-15(27)24-13(17(28)29)9(6-32-16(12)24)5-31-4-2-3-19/h2,4,7-8,12,16H,5-6H2,1H3,(H,22,26)(H,28,29)(H,20,21,25)/t12?,16-/m0/s1
• InChIKey: HCEWJPLUIUYZNX-INSVYWFGSA-N
• XLogP: 0.57
• TPSA: 174.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(2-cyanoethenylsulfanylmethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-(2-cyanoethenylsulfanylmethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57291836) is (6S)-3-(2-cyanoethenylsulfanylmethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-(2-cyanoethenylsulfanylmethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-(2-cyanoethenylsulfanylmethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC=CC#N)CS[C@@H]12)c1csc(NC=O)n1.

What is the InChIKey of (6S)-3-(2-cyanoethenylsulfanylmethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HCEWJPLUIUYZNX-INSVYWFGSA-N. The full InChI is InChI=1S/C18H16N6O6S3/c1-30-23-11(10-7-33-18(21-10)20-8-25)14(26)22-12-15(27)24-13(17(28)29)9(6-32-16(12)24)5-31-4-2-3-19/h2,4,7-8,12,16H,5-6H2,1H3,(H,22,26)(H,28,29)(H,20,21,25)/t12?,16-/m0/s1.

What are the key properties of (6S)-3-(2-cyanoethenylsulfanylmethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-(2-cyanoethenylsulfanylmethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 508.56 g/mol, XLogP of 0.57, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(2-cyanoethenylsulfanylmethyl)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57291836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).