(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-thiophen-2-ylacetyl)oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H23N9O8S4 — CID 88527635

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-thiophen-2-ylacetyl)oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-thiophen-2-ylacetyl)oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88527635) has the molecular formula C26H23N9O8S4 and a molecular weight of 717.79 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-thiophen-2-ylacetyl)oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-thiophen-2-ylacetyl)oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88527635
• Molecular Formula: C26H23N9O8S4
• Molecular Weight: 717.79 g/mol
• Exact Mass: 717.06
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-thiophen-2-ylacetyl)oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC1=NC2=CN(C(=O)O)NN2C(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(=O)Cc4cccs4)c4csc(N)n4)[C@H]3SC2)=C1
• InChI: InChI=1S/C26H23N9O8S4/c1-11-5-16(35-15(28-11)7-33(32-35)26(41)42)45-8-12-9-46-23-19(22(38)34(23)20(12)24(39)40)30-21(37)18(14-10-47-25(27)29-14)31-43-17(36)6-13-3-2-4-44-13/h2-5,7,10,19,23,32H,6,8-9H2,1H3,(H2,27,29)(H,30,37)(H,39,40)(H,41,42)/b31-18-/t19-,23-/m1/s1
• InChIKey: YEFDIFRFYQTAFG-YYRAFDOBSA-N
• XLogP: 1.58
• TPSA: 232.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.79
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-thiophen-2-ylacetyl)oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-thiophen-2-ylacetyl)oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88527635) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-thiophen-2-ylacetyl)oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-thiophen-2-ylacetyl)oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-thiophen-2-ylacetyl)oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=NC2=CN(C(=O)O)NN2C(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC(=O)Cc4cccs4)c4csc(N)n4)[C@H]3SC2)=C1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-thiophen-2-ylacetyl)oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YEFDIFRFYQTAFG-YYRAFDOBSA-N. The full InChI is InChI=1S/C26H23N9O8S4/c1-11-5-16(35-15(28-11)7-33(32-35)26(41)42)45-8-12-9-46-23-19(22(38)34(23)20(12)24(39)40)30-21(37)18(14-10-47-25(27)29-14)31-43-17(36)6-13-3-2-4-44-13/h2-5,7,10,19,23,32H,6,8-9H2,1H3,(H2,27,29)(H,30,37)(H,39,40)(H,41,42)/b31-18-/t19-,23-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-thiophen-2-ylacetyl)oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-thiophen-2-ylacetyl)oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 717.79 g/mol, XLogP of 1.58, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-thiophen-2-ylacetyl)oxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88527635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).