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

C21H25ClN6O7S2 — CID 118650477

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(piperidin-1-ylmethyl)-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-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(piperidin-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 118650477) has the molecular formula C21H25ClN6O7S2 and a molecular weight of 573.05 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(piperidin-1-ylmethyl)-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-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(piperidin-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 118650477
• Molecular Formula: C21H25ClN6O7S2
• Molecular Weight: 573.05 g/mol
• Exact Mass: 572.09
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(piperidin-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3CCCCC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O
• InChI: InChI=1S/C21H25ClN6O7S2/c1-9(19(31)32)35-26-12(11-15(22)37-21(23)25-11)16(29)24-13-17(30)28-14(20(33)34)10(8-36-18(13)28)7-27-5-3-2-4-6-27/h9,13,18H,2-8H2,1H3,(H2,23,25)(H,24,29)(H,31,32)(H,33,34)/b26-12-/t9-,13+,18+/m0/s1
• InChIKey: BVNWNJJADUYHIV-AITXZPQXSA-N
• XLogP: 0.80
• TPSA: 187.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.05
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
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,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(piperidin-1-ylmethyl)-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-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(piperidin-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 118650477) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(piperidin-1-ylmethyl)-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-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(piperidin-1-ylmethyl)-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-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(piperidin-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3CCCCC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O.

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

The InChIKey is BVNWNJJADUYHIV-AITXZPQXSA-N. The full InChI is InChI=1S/C21H25ClN6O7S2/c1-9(19(31)32)35-26-12(11-15(22)37-21(23)25-11)16(29)24-13-17(30)28-14(20(33)34)10(8-36-18(13)28)7-27-5-3-2-4-6-27/h9,13,18H,2-8H2,1H3,(H2,23,25)(H,24,29)(H,31,32)(H,33,34)/b26-12-/t9-,13+,18+/m0/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(piperidin-1-ylmethyl)-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-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(piperidin-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 573.05 g/mol, XLogP of 0.80, 9 rotatable bonds, 4 hydrogen bond donors, and 11 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-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(piperidin-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 118650477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).