(6R,7R)-7-[[2-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetyl]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

C25H25N5O5S4 — CID 131710403

About (6R,7R)-7-[[2-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetyl]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

(6R,7R)-7-[[2-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetyl]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 131710403) has the molecular formula C25H25N5O5S4 and a molecular weight of 603.77 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetyl]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: (6R,7R)-7-[[2-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetyl]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: 131710403
• Molecular Formula: C25H25N5O5S4
• Molecular Weight: 603.77 g/mol
• Exact Mass: 603.07
• IUPAC Name: (6R,7R)-7-[[2-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetyl]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: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C)c4csc5ccccc45)[C@H]3SC2)s1
• InChI: InChI=1S/C25H25N5O5S4/c1-12-27-28-24(39-12)38-10-13-9-37-22-18(21(32)30(22)19(13)23(33)34)26-20(31)17(29-35-25(2,3)4)15-11-36-16-8-6-5-7-14(15)16/h5-8,11,18,22H,9-10H2,1-4H3,(H,26,31)(H,33,34)/t18-,22-/m1/s1
• InChIKey: GKWXZSVIXPEPMB-XMSQKQJNSA-N
• XLogP: 4.11
• TPSA: 134.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.77
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,7R)-7-[[2-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetyl]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 (6R,7R)-7-[[2-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetyl]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 131710403) is (6R,7R)-7-[[2-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetyl]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 (6R,7R)-7-[[2-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetyl]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 (6R,7R)-7-[[2-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetyl]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 Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C)c4csc5ccccc45)[C@H]3SC2)s1.

What is the InChIKey of (6R,7R)-7-[[2-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetyl]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 GKWXZSVIXPEPMB-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H25N5O5S4/c1-12-27-28-24(39-12)38-10-13-9-37-22-18(21(32)30(22)19(13)23(33)34)26-20(31)17(29-35-25(2,3)4)15-11-36-16-8-6-5-7-14(15)16/h5-8,11,18,22H,9-10H2,1-4H3,(H,26,31)(H,33,34)/t18-,22-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetyl]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?

(6R,7R)-7-[[2-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetyl]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 603.77 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetyl]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 131710403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).