(6R)-3-[(Z)-3-(aminomethylideneamino)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H16N8O5S3 — CID 139702037

About (6R)-3-[(Z)-3-(aminomethylideneamino)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(Z)-3-(aminomethylideneamino)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139702037) has the molecular formula C15H16N8O5S3 and a molecular weight of 484.55 g/mol. Its IUPAC name is (6R)-3-[(Z)-3-(aminomethylideneamino)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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-[(Z)-3-(aminomethylideneamino)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139702037
• Molecular Formula: C15H16N8O5S3
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.04
• IUPAC Name: (6R)-3-[(Z)-3-(aminomethylideneamino)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N/C=N/C/C=C\SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3nsc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C15H16N8O5S3/c16-5-18-2-1-3-29-6-4-30-13-8(12(25)23(13)9(6)14(26)27)19-11(24)7(21-28)10-20-15(17)31-22-10/h1,3,5,8,13,28H,2,4H2,(H2,16,18)(H,19,24)(H,26,27)(H2,17,20,22)/b3-1-,21-7-/t8?,13-/m1/s1
• InChIKey: HSLYYJIITKZJOA-KGKMZOBKSA-N
• XLogP: -0.77
• TPSA: 209.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[(Z)-3-(aminomethylideneamino)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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-[(Z)-3-(aminomethylideneamino)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139702037) is (6R)-3-[(Z)-3-(aminomethylideneamino)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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-[(Z)-3-(aminomethylideneamino)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-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-[(Z)-3-(aminomethylideneamino)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N/C=N/C/C=C\SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3nsc(N)n3)[C@H]2SC1.

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

The InChIKey is HSLYYJIITKZJOA-KGKMZOBKSA-N. The full InChI is InChI=1S/C15H16N8O5S3/c16-5-18-2-1-3-29-6-4-30-13-8(12(25)23(13)9(6)14(26)27)19-11(24)7(21-28)10-20-15(17)31-22-10/h1,3,5,8,13,28H,2,4H2,(H2,16,18)(H,19,24)(H,26,27)(H2,17,20,22)/b3-1-,21-7-/t8?,13-/m1/s1.

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

(6R)-3-[(Z)-3-(aminomethylideneamino)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 484.55 g/mol, XLogP of -0.77, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(Z)-3-(aminomethylideneamino)prop-1-enyl]sulfanyl-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139702037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).