(6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H21N11O5S3 — CID 88676806

About (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88676806) has the molecular formula C17H21N11O5S3 and a molecular weight of 555.63 g/mol. Its IUPAC name is (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88676806
• Molecular Formula: C17H21N11O5S3
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.09
• IUPAC Name: (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCN)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C17H21N11O5S3/c1-2-33-23-8(11-21-16(19)36-24-11)12(29)20-9-13(30)28-10(15(31)32)7(5-34-14(9)28)6-35-17-22-25-26-27(17)4-3-18/h9,14H,2-6,18H2,1H3,(H,20,29)(H,31,32)(H2,19,21,24)/b23-8-/t9?,14-/m1/s1
• InChIKey: MUDPSILIABQIRC-NWJKQSFTSA-N
• XLogP: -1.66
• TPSA: 229.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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 (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88676806) is (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCN)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MUDPSILIABQIRC-NWJKQSFTSA-N. The full InChI is InChI=1S/C17H21N11O5S3/c1-2-33-23-8(11-21-16(19)36-24-11)12(29)20-9-13(30)28-10(15(31)32)7(5-34-14(9)28)6-35-17-22-25-26-27(17)4-3-18/h9,14H,2-6,18H2,1H3,(H,20,29)(H,31,32)(H2,19,21,24)/b23-8-/t9?,14-/m1/s1.

What are the key properties of (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 555.63 g/mol, XLogP of -1.66, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88676806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).