(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methanehydrazonoylsulfanylethoxyimino)acetyl]amino]-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H18N10O5S3 — CID 154412899

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methanehydrazonoylsulfanylethoxyimino)acetyl]amino]-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methanehydrazonoylsulfanylethoxyimino)acetyl]amino]-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154412899) has the molecular formula C16H18N10O5S3 and a molecular weight of 526.59 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methanehydrazonoylsulfanylethoxyimino)acetyl]amino]-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methanehydrazonoylsulfanylethoxyimino)acetyl]amino]-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154412899
• Molecular Formula: C16H18N10O5S3
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.06
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methanehydrazonoylsulfanylethoxyimino)acetyl]amino]-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: [N-]=[N+]=NCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCCSC=NN)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C16H18N10O5S3/c17-16-22-8(5-34-16)9(24-31-1-2-32-6-20-18)12(27)23-10-13(28)26-11(15(29)30)7(3-21-25-19)4-33-14(10)26/h5-6,10,14H,1-4,18H2,(H2,17,22)(H,23,27)(H,29,30)/t10?,14-/m1/s1
• InChIKey: MXHQQHWYLPVIGO-LNUXAPHWSA-N
• XLogP: 0.13
• TPSA: 234.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methanehydrazonoylsulfanylethoxyimino)acetyl]amino]-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154412899) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methanehydrazonoylsulfanylethoxyimino)acetyl]amino]-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methanehydrazonoylsulfanylethoxyimino)acetyl]amino]-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [N-]=[N+]=NCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCCSC=NN)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methanehydrazonoylsulfanylethoxyimino)acetyl]amino]-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MXHQQHWYLPVIGO-LNUXAPHWSA-N. The full InChI is InChI=1S/C16H18N10O5S3/c17-16-22-8(5-34-16)9(24-31-1-2-32-6-20-18)12(27)23-10-13(28)26-11(15(29)30)7(3-21-25-19)4-33-14(10)26/h5-6,10,14H,1-4,18H2,(H2,17,22)(H,23,27)(H,29,30)/t10?,14-/m1/s1.

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

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methanehydrazonoylsulfanylethoxyimino)acetyl]amino]-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 526.59 g/mol, XLogP of 0.13, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methanehydrazonoylsulfanylethoxyimino)acetyl]amino]-3-(azidomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154412899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).