(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(5-carboxy-2-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

C24H27N11O8S3 — CID 88606091

About (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(5-carboxy-2-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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(5-carboxy-2-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 88606091) has the molecular formula C24H27N11O8S3 and a molecular weight of 693.75 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(5-carboxy-2-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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(5-carboxy-2-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: 88606091
• Molecular Formula: C24H27N11O8S3
• Molecular Weight: 693.75 g/mol
• Exact Mass: 693.12
• IUPAC Name: (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(5-carboxy-2-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: CN1C=C2N=C(C(=O)O)C=C(SCC3=C(C(=O)O)N4C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)NN)c5csc(N)n5)[C@H]4SC3)N2N1
• InChI: InChI=1S/C24H27N11O8S3/c1-24(2,22(42)30-26)43-31-14(11-8-46-23(25)28-11)17(36)29-15-18(37)34-16(21(40)41)9(7-45-19(15)34)6-44-13-4-10(20(38)39)27-12-5-33(3)32-35(12)13/h4-5,8,15,19,32H,6-7,26H2,1-3H3,(H2,25,28)(H,29,36)(H,30,42)(H,38,39)(H,40,41)/b31-14-/t15?,19-/m1/s1
• InChIKey: JQBFQKBXRIVWSZ-CPRZTPDJSA-N
• XLogP: -1.47
• TPSA: 270.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.75
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(5-carboxy-2-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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(5-carboxy-2-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 88606091) is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(5-carboxy-2-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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(5-carboxy-2-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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(5-carboxy-2-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 CN1C=C2N=C(C(=O)O)C=C(SCC3=C(C(=O)O)N4C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)NN)c5csc(N)n5)[C@H]4SC3)N2N1.

What is the InChIKey of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(5-carboxy-2-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 JQBFQKBXRIVWSZ-CPRZTPDJSA-N. The full InChI is InChI=1S/C24H27N11O8S3/c1-24(2,22(42)30-26)43-31-14(11-8-46-23(25)28-11)17(36)29-15-18(37)34-16(21(40)41)9(7-45-19(15)34)6-44-13-4-10(20(38)39)27-12-5-33(3)32-35(12)13/h4-5,8,15,19,32H,6-7,26H2,1-3H3,(H2,25,28)(H,29,36)(H,30,42)(H,38,39)(H,40,41)/b31-14-/t15?,19-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(5-carboxy-2-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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(5-carboxy-2-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 693.75 g/mol, XLogP of -1.47, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydrazinyl-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(5-carboxy-2-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 88606091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).