(7S)-7-[[2-(ethoxymethylsulfanyl)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H24N4O5S4 — CID 22794135

About (7S)-7-[[2-(ethoxymethylsulfanyl)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7S)-7-[[2-(ethoxymethylsulfanyl)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22794135) has the molecular formula C22H24N4O5S4 and a molecular weight of 552.73 g/mol. Its IUPAC name is (7S)-7-[[2-(ethoxymethylsulfanyl)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-[[2-(ethoxymethylsulfanyl)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22794135
• Molecular Formula: C22H24N4O5S4
• Molecular Weight: 552.73 g/mol
• Exact Mass: 552.06
• IUPAC Name: (7S)-7-[[2-(ethoxymethylsulfanyl)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCOCSC(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CSC12)c1ccccc1
• InChI: InChI=1S/C22H24N4O5S4/c1-3-31-11-34-17(13-7-5-4-6-8-13)18(27)23-15-19(28)26-16(21(29)30)14(9-32-20(15)26)10-33-22-25-24-12(2)35-22/h4-8,15,17,20H,3,9-11H2,1-2H3,(H,23,27)(H,29,30)/t15-,17?,20?/m0/s1
• InChIKey: UJBHOBHJIRVXQT-FVWXCPNNSA-N
• XLogP: 3.15
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.73
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[2-(ethoxymethylsulfanyl)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7S)-7-[[2-(ethoxymethylsulfanyl)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22794135) is (7S)-7-[[2-(ethoxymethylsulfanyl)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7S)-7-[[2-(ethoxymethylsulfanyl)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7S)-7-[[2-(ethoxymethylsulfanyl)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCOCSC(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CSC12)c1ccccc1.

What is the InChIKey of (7S)-7-[[2-(ethoxymethylsulfanyl)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UJBHOBHJIRVXQT-FVWXCPNNSA-N. The full InChI is InChI=1S/C22H24N4O5S4/c1-3-31-11-34-17(13-7-5-4-6-8-13)18(27)23-15-19(28)26-16(21(29)30)14(9-32-20(15)26)10-33-22-25-24-12(2)35-22/h4-8,15,17,20H,3,9-11H2,1-2H3,(H,23,27)(H,29,30)/t15-,17?,20?/m0/s1.

What are the key properties of (7S)-7-[[2-(ethoxymethylsulfanyl)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7S)-7-[[2-(ethoxymethylsulfanyl)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 552.73 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[[2-(ethoxymethylsulfanyl)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22794135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).