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

C19H22ClN5O7S2 — CID 173392172

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

(6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 173392172) has the molecular formula C19H22ClN5O7S2 and a molecular weight of 532.00 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
• PubChem CID: 173392172
• Molecular Formula: C19H22ClN5O7S2
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.06
• IUPAC Name: (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
• SMILES: CC1S[C@@H]2C(NC(=O)C(=NOCC(=O)OC(C)(C)C)c3nc(N)sc3Cl)C(=O)N2C=C1C(=O)O
• InChI: InChI=1S/C19H22ClN5O7S2/c1-7-8(17(29)30)5-25-15(28)12(16(25)33-7)22-14(27)11(10-13(20)34-18(21)23-10)24-31-6-9(26)32-19(2,3)4/h5,7,12,16H,6H2,1-4H3,(H2,21,23)(H,22,27)(H,29,30)/t7?,12?,16-/m1/s1
• InChIKey: WKDNSEHOPJIMHW-XEXBRIICSA-N
• XLogP: 1.20
• TPSA: 173.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	1.20
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-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 173392172) is (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is CC1S[C@@H]2C(NC(=O)C(=NOCC(=O)OC(C)(C)C)c3nc(N)sc3Cl)C(=O)N2C=C1C(=O)O.

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

The InChIKey is WKDNSEHOPJIMHW-XEXBRIICSA-N. The full InChI is InChI=1S/C19H22ClN5O7S2/c1-7-8(17(29)30)5-25-15(28)12(16(25)33-7)22-14(27)11(10-13(20)34-18(21)23-10)24-31-6-9(26)32-19(2,3)4/h5,7,12,16H,6H2,1-4H3,(H2,21,23)(H,22,27)(H,29,30)/t7?,12?,16-/m1/s1.

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

(6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 532.00 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 173392172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).