(6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-methylbutoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H26N10O7S2 — CID 70692881

About (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-methylbutoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-methylbutoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70692881) has the molecular formula C20H26N10O7S2 and a molecular weight of 582.63 g/mol. Its IUPAC name is (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-methylbutoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-methylbutoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70692881
• Molecular Formula: C20H26N10O7S2
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.14
• IUPAC Name: (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-methylbutoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)OC[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C20H26N10O7S2/c1-9(2)3-6-37-25-13(15-23-19(21)39-26-15)16(32)22-12-10-7-36-11(14(18(34)35)30(10)17(12)33)8-38-20-24-27-28-29(20)4-5-31/h9-10,12,31H,3-8H2,1-2H3,(H,22,32)(H,34,35)(H2,21,23,26)/b25-13-/t10-,12+/m1/s1
• InChIKey: CRVBGGMOKTXLAF-MEPJKOFLSA-N
• XLogP: -1.32
• TPSA: 233.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	4
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,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-methylbutoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-methylbutoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70692881) is (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-methylbutoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-methylbutoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-methylbutoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)OC[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-methylbutoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CRVBGGMOKTXLAF-MEPJKOFLSA-N. The full InChI is InChI=1S/C20H26N10O7S2/c1-9(2)3-6-37-25-13(15-23-19(21)39-26-15)16(32)22-12-10-7-36-11(14(18(34)35)30(10)17(12)33)8-38-20-24-27-28-29(20)4-5-31/h9-10,12,31H,3-8H2,1-2H3,(H,22,32)(H,34,35)(H2,21,23,26)/b25-13-/t10-,12+/m1/s1.

What are the key properties of (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-methylbutoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-methylbutoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 582.63 g/mol, XLogP of -1.32, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(3-methylbutoxyimino)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70692881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).