(6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H23ClN6O8S2 — CID 88752892

About (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88752892) has the molecular formula C19H23ClN6O8S2 and a molecular weight of 563.01 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88752892
• Molecular Formula: C19H23ClN6O8S2
• Molecular Weight: 563.01 g/mol
• Exact Mass: 562.07
• IUPAC Name: (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)NOC(C)(C)C)c3nc(N)sc3Cl)[C@@H]2SC1
• InChI: InChI=1S/C19H23ClN6O8S2/c1-19(2,3)34-24-8(27)5-33-25-10(9-13(20)36-18(21)23-9)14(28)22-11-15(29)26-12(17(30)31)7(32-4)6-35-16(11)26/h11,16H,5-6H2,1-4H3,(H2,21,23)(H,22,28)(H,24,27)(H,30,31)/t11?,16-/m0/s1
• InChIKey: DTARCMMYKNBQAM-NBFOKTCDSA-N
• XLogP: 0.29
• TPSA: 194.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.01
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88752892) is (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)NOC(C)(C)C)c3nc(N)sc3Cl)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is DTARCMMYKNBQAM-NBFOKTCDSA-N. The full InChI is InChI=1S/C19H23ClN6O8S2/c1-19(2,3)34-24-8(27)5-33-25-10(9-13(20)36-18(21)23-9)14(28)22-11-15(29)26-12(17(30)31)7(32-4)6-35-16(11)26/h11,16H,5-6H2,1-4H3,(H2,21,23)(H,22,28)(H,24,27)(H,30,31)/t11?,16-/m0/s1.

What are the key properties of (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 563.01 g/mol, XLogP of 0.29, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88752892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).