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

C19H22ClN5O7S2 — CID 88752977

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

(6R)-7-[[(2Z)-2-[2-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methylpropan-2-yl]oxy-2-oxoethoxy]iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88752977) has the molecular formula C19H22ClN5O7S2 and a molecular weight of 532.00 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-[2-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methylpropan-2-yl]oxy-2-oxoethoxy]iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-[2-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methylpropan-2-yl]oxy-2-oxoethoxy]iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88752977
• Molecular Formula: C19H22ClN5O7S2
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.06
• IUPAC Name: (6R)-7-[[(2Z)-2-[2-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methylpropan-2-yl]oxy-2-oxoethoxy]iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C=N\OCC(=O)OC(C)(C)Cc3nc(N)sc3Cl)[C@H]2SC1
• InChI: InChI=1S/C19H22ClN5O7S2/c1-8-7-33-16-12(15(28)25(16)13(8)17(29)30)24-10(26)5-22-31-6-11(27)32-19(2,3)4-9-14(20)34-18(21)23-9/h5,12,16H,4,6-7H2,1-3H3,(H2,21,23)(H,24,26)(H,29,30)/b22-5-/t12?,16-/m1/s1
• InChIKey: VGSOELVFKGRXMC-IOLHONJHSA-N
• XLogP: 1.00
• TPSA: 173.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
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)-7-[[(2Z)-2-[2-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methylpropan-2-yl]oxy-2-oxoethoxy]iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-[2-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methylpropan-2-yl]oxy-2-oxoethoxy]iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88752977) is (6R)-7-[[(2Z)-2-[2-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methylpropan-2-yl]oxy-2-oxoethoxy]iminoacetyl]amino]-3-methyl-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-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methylpropan-2-yl]oxy-2-oxoethoxy]iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-[2-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methylpropan-2-yl]oxy-2-oxoethoxy]iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C=N\OCC(=O)OC(C)(C)Cc3nc(N)sc3Cl)[C@H]2SC1.

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

The InChIKey is VGSOELVFKGRXMC-IOLHONJHSA-N. The full InChI is InChI=1S/C19H22ClN5O7S2/c1-8-7-33-16-12(15(28)25(16)13(8)17(29)30)24-10(26)5-22-31-6-11(27)32-19(2,3)4-9-14(20)34-18(21)23-9/h5,12,16H,4,6-7H2,1-3H3,(H2,21,23)(H,24,26)(H,29,30)/b22-5-/t12?,16-/m1/s1.

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

(6R)-7-[[(2Z)-2-[2-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methylpropan-2-yl]oxy-2-oxoethoxy]iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 532.00 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-[2-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methylpropan-2-yl]oxy-2-oxoethoxy]iminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88752977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).