7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H24N6O7S3 — CID 10054177

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10054177) has the molecular formula C23H24N6O7S3 and a molecular weight of 592.68 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10054177
• Molecular Formula: C23H24N6O7S3
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.09
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\O[C@H](C)C(=O)O)c4csc(N)n4)C3SC2)cc1
• InChI: InChI=1S/C23H24N6O7S3/c1-3-28-6-4-13(5-7-28)37-8-12-9-38-20-16(19(31)29(20)17(12)22(34)35)26-18(30)15(14-10-39-23(24)25-14)27-36-11(2)21(32)33/h4-7,10-11,16,20H,3,8-9H2,1-2H3,(H4-,24,25,26,30,32,33,34,35)/b27-15-/t11-,16?,20?/m1/s1
• InChIKey: HJXPKHCLLLRQDL-HTRAQVAISA-N
• XLogP: -0.58
• TPSA: 191.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10054177) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\O[C@H](C)C(=O)O)c4csc(N)n4)C3SC2)cc1.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HJXPKHCLLLRQDL-HTRAQVAISA-N. The full InChI is InChI=1S/C23H24N6O7S3/c1-3-28-6-4-13(5-7-28)37-8-12-9-38-20-16(19(31)29(20)17(12)22(34)35)26-18(30)15(14-10-39-23(24)25-14)27-36-11(2)21(32)33/h4-7,10-11,16,20H,3,8-9H2,1-2H3,(H4-,24,25,26,30,32,33,34,35)/b27-15-/t11-,16?,20?/m1/s1.

What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 592.68 g/mol, XLogP of -0.58, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10054177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).