(6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H22ClN5O8S2 — CID 88616010

About (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88616010) has the molecular formula C21H22ClN5O8S2 and a molecular weight of 572.02 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88616010
• Molecular Formula: C21H22ClN5O8S2
• Molecular Weight: 572.02 g/mol
• Exact Mass: 571.06
• IUPAC Name: (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)/C=C/CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1nc(NC=O)sc1Cl
• InChI: InChI=1S/C21H22ClN5O8S2/c1-21(2,3)35-11(29)5-4-7-34-26-13(12-15(22)37-20(25-12)23-9-28)16(30)24-14-17(31)27-10(19(32)33)6-8-36-18(14)27/h4-6,9,14,18H,7-8H2,1-3H3,(H,24,30)(H,32,33)(H,23,25,28)/b5-4+,26-13+/t14?,18-/m1/s1
• InChIKey: LINIIHVRYNQVSV-FAKDQLSPSA-N
• XLogP: 1.35
• TPSA: 176.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.02
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88616010) is (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)/C=C/CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1nc(NC=O)sc1Cl.

What is the InChIKey of (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LINIIHVRYNQVSV-FAKDQLSPSA-N. The full InChI is InChI=1S/C21H22ClN5O8S2/c1-21(2,3)35-11(29)5-4-7-34-26-13(12-15(22)37-20(25-12)23-9-28)16(30)24-14-17(31)27-10(19(32)33)6-8-36-18(14)27/h4-6,9,14,18H,7-8H2,1-3H3,(H,24,30)(H,32,33)(H,23,25,28)/b5-4+,26-13+/t14?,18-/m1/s1.

What are the key properties of (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 572.02 g/mol, XLogP of 1.35, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88616010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).