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

C16H18N10O6S3 — CID 54205672

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

(6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54205672) has the molecular formula C16H18N10O6S3 and a molecular weight of 542.59 g/mol. Its IUPAC name is (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54205672
• Molecular Formula: C16H18N10O6S3
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.06
• IUPAC Name: (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NOCCO)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4N)CS[C@@H]23)cs1
• InChI: InChI=1S/C16H18N10O6S3/c17-15-19-7(5-34-15)8(22-32-2-1-27)11(28)20-9-12(29)25-10(14(30)31)6(3-33-13(9)25)4-35-16-21-23-24-26(16)18/h5,9,13,27H,1-4,18H2,(H2,17,19)(H,20,28)(H,30,31)/t9-,13+/m1/s1
• InChIKey: PSHQDWFHALHPSJ-RNCFNFMXSA-N
• XLogP: -2.33
• TPSA: 237.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54205672) is (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NOCCO)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4N)CS[C@@H]23)cs1.

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

The InChIKey is PSHQDWFHALHPSJ-RNCFNFMXSA-N. The full InChI is InChI=1S/C16H18N10O6S3/c17-15-19-7(5-34-15)8(22-32-2-1-27)11(28)20-9-12(29)25-10(14(30)31)6(3-33-13(9)25)4-35-16-21-23-24-26(16)18/h5,9,13,27H,1-4,18H2,(H2,17,19)(H,20,28)(H,30,31)/t9-,13+/m1/s1.

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

(6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 542.59 g/mol, XLogP of -2.33, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[(1-aminotetrazol-5-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54205672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).