(6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H24N4O6S3 — CID 70623444

About (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70623444) has the molecular formula C28H24N4O6S3 and a molecular weight of 608.72 g/mol. Its IUPAC name is (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70623444
• Molecular Formula: C28H24N4O6S3
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.09
• IUPAC Name: (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(OC(=O)/C=C/c4ccccc4)c4ccccc4)[C@H]3SC2)s1
• InChI: InChI=1S/C28H24N4O6S3/c1-16-30-31-28(41-16)40-15-19-14-39-26-21(25(35)32(26)22(19)27(36)37)29-24(34)23(18-10-6-3-7-11-18)38-20(33)13-12-17-8-4-2-5-9-17/h2-13,21,23,26H,14-15H2,1H3,(H,29,34)(H,36,37)/b13-12+/t21?,23?,26-/m1/s1
• InChIKey: QAMHBCORUGDSEA-GVOICQKXSA-N
• XLogP: 3.68
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70623444) is (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(OC(=O)/C=C/c4ccccc4)c4ccccc4)[C@H]3SC2)s1.

What is the InChIKey of (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QAMHBCORUGDSEA-GVOICQKXSA-N. The full InChI is InChI=1S/C28H24N4O6S3/c1-16-30-31-28(41-16)40-15-19-14-39-26-21(25(35)32(26)22(19)27(36)37)29-24(34)23(18-10-6-3-7-11-18)38-20(33)13-12-17-8-4-2-5-9-17/h2-13,21,23,26H,14-15H2,1H3,(H,29,34)(H,36,37)/b13-12+/t21?,23?,26-/m1/s1.

What are the key properties of (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 608.72 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70623444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).