(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H22ClN5O7S2 — CID 118402869

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 118402869) has the molecular formula C19H22ClN5O7S2 and a molecular weight of 532.00 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 118402869
• Molecular Formula: C19H22ClN5O7S2
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.06
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O[C@H](C(=O)O)C(C)C)c3nc(N)sc3Cl)[C@H]2SC1
• InChI: InChI=1S/C19H22ClN5O7S2/c1-4-7-5-33-16-10(15(27)25(16)11(7)17(28)29)22-14(26)9(8-13(20)34-19(21)23-8)24-32-12(6(2)3)18(30)31/h6,10,12,16H,4-5H2,1-3H3,(H2,21,23)(H,22,26)(H,28,29)(H,30,31)/b24-9-/t10-,12+,16-/m1/s1
• InChIKey: PKYFUPPTFDKPCC-WJWQZCJWSA-N
• XLogP: 1.36
• TPSA: 184.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 118402869) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O[C@H](C(=O)O)C(C)C)c3nc(N)sc3Cl)[C@H]2SC1.

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

The InChIKey is PKYFUPPTFDKPCC-WJWQZCJWSA-N. The full InChI is InChI=1S/C19H22ClN5O7S2/c1-4-7-5-33-16-10(15(27)25(16)11(7)17(28)29)22-14(26)9(8-13(20)34-19(21)23-8)24-32-12(6(2)3)18(30)31/h6,10,12,16H,4-5H2,1-3H3,(H2,21,23)(H,22,26)(H,28,29)(H,30,31)/b24-9-/t10-,12+,16-/m1/s1.

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

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-ethyl-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 1.36, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 118402869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).