(6R)-3-[(E)-2-(1-aminoethylideneamino)ethenyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H17N7O5S3 — CID 139701953

About (6R)-3-[(E)-2-(1-aminoethylideneamino)ethenyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(E)-2-(1-aminoethylideneamino)ethenyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139701953) has the molecular formula C16H17N7O5S3 and a molecular weight of 483.56 g/mol. Its IUPAC name is (6R)-3-[(E)-2-(1-aminoethylideneamino)ethenyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(E)-2-(1-aminoethylideneamino)ethenyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139701953
• Molecular Formula: C16H17N7O5S3
• Molecular Weight: 483.56 g/mol
• Exact Mass: 483.05
• IUPAC Name: (6R)-3-[(E)-2-(1-aminoethylideneamino)ethenyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C/C(N)=N\C=C\SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C16H17N7O5S3/c1-6(17)19-2-3-29-8-5-30-14-10(13(25)23(14)11(8)15(26)27)21-12(24)9(22-28)7-4-31-16(18)20-7/h2-4,10,14,28H,5H2,1H3,(H2,17,19)(H2,18,20)(H,21,24)(H,26,27)/b3-2+,22-9-/t10?,14-/m1/s1
• InChIKey: NDJXAOZGUCOVRK-XBNSIIJDSA-N
• XLogP: 0.18
• TPSA: 196.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.56
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(E)-2-(1-aminoethylideneamino)ethenyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(E)-2-(1-aminoethylideneamino)ethenyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139701953) is (6R)-3-[(E)-2-(1-aminoethylideneamino)ethenyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(E)-2-(1-aminoethylideneamino)ethenyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(E)-2-(1-aminoethylideneamino)ethenyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C/C(N)=N\C=C\SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R)-3-[(E)-2-(1-aminoethylideneamino)ethenyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NDJXAOZGUCOVRK-XBNSIIJDSA-N. The full InChI is InChI=1S/C16H17N7O5S3/c1-6(17)19-2-3-29-8-5-30-14-10(13(25)23(14)11(8)15(26)27)21-12(24)9(22-28)7-4-31-16(18)20-7/h2-4,10,14,28H,5H2,1H3,(H2,17,19)(H2,18,20)(H,21,24)(H,26,27)/b3-2+,22-9-/t10?,14-/m1/s1.

What are the key properties of (6R)-3-[(E)-2-(1-aminoethylideneamino)ethenyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(E)-2-(1-aminoethylideneamino)ethenyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 483.56 g/mol, XLogP of 0.18, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(E)-2-(1-aminoethylideneamino)ethenyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139701953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).