(6S)-3-[[5-(3,4-diacetyloxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H22N6O10S3 — CID 57224711

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

(6S)-3-[[5-(3,4-diacetyloxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57224711) has the molecular formula C26H22N6O10S3 and a molecular weight of 674.70 g/mol. Its IUPAC name is (6S)-3-[[5-(3,4-diacetyloxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[[5-(3,4-diacetyloxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57224711
• Molecular Formula: C26H22N6O10S3
• Molecular Weight: 674.70 g/mol
• Exact Mass: 674.06
• IUPAC Name: (6S)-3-[[5-(3,4-diacetyloxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1S[C@H]2CC(=O)N2C(C(=O)O)=C1CSc1nnc(-c2ccc(OC(C)=O)c(OC(C)=O)c2)o1)c1cscn1
• InChI: InChI=1S/C26H22N6O10S3/c1-11(33)40-16-5-4-13(6-17(16)41-12(2)34)23-29-30-26(42-23)44-8-14-21(25(37)38)32-18(35)7-19(32)45-24(14)28-22(36)20(31-39-3)15-9-43-10-27-15/h4-6,9-10,19,24H,7-8H2,1-3H3,(H,28,36)(H,37,38)/t19-,24?/m0/s1
• InChIKey: XEOIKKKDPSGOJX-XGLRFROISA-N
• XLogP: 2.27
• TPSA: 212.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.70
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[5-(3,4-diacetyloxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[[5-(3,4-diacetyloxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57224711) is (6S)-3-[[5-(3,4-diacetyloxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-3-[[5-(3,4-diacetyloxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1S[C@H]2CC(=O)N2C(C(=O)O)=C1CSc1nnc(-c2ccc(OC(C)=O)c(OC(C)=O)c2)o1)c1cscn1.

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

The InChIKey is XEOIKKKDPSGOJX-XGLRFROISA-N. The full InChI is InChI=1S/C26H22N6O10S3/c1-11(33)40-16-5-4-13(6-17(16)41-12(2)34)23-29-30-26(42-23)44-8-14-21(25(37)38)32-18(35)7-19(32)45-24(14)28-22(36)20(31-39-3)15-9-43-10-27-15/h4-6,9-10,19,24H,7-8H2,1-3H3,(H,28,36)(H,37,38)/t19-,24?/m0/s1.

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

(6S)-3-[[5-(3,4-diacetyloxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 674.70 g/mol, XLogP of 2.27, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[[5-(3,4-diacetyloxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-[[2-methoxyimino-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57224711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).