7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-amino-4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H28ClN9O7S2 — CID 59731793

About 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-amino-4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-amino-4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 59731793) has the molecular formula C24H28ClN9O7S2 and a molecular weight of 654.13 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-amino-4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-amino-4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 59731793
• Molecular Formula: C24H28ClN9O7S2
• Molecular Weight: 654.13 g/mol
• Exact Mass: 653.12
• IUPAC Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-amino-4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CNCCNc1cc[n+](CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\O[C@@H](C)C(=O)O)c4nc(N)sc4Cl)C3SC2)cc1N
• InChI: InChI=1S/C24H28ClN9O7S2/c1-10(22(37)38)41-32-15(14-18(25)43-24(27)31-14)19(35)30-16-20(36)34-17(23(39)40)11(9-42-21(16)34)7-33-6-3-13(12(26)8-33)29-5-4-28-2/h3,6,8,10,16,21,28H,4-5,7,9,26H2,1-2H3,(H5,27,30,31,35,37,38,39,40)/b32-15-/t10-,16?,21?/m0/s1
• InChIKey: LXNNJBIUCIKCIG-OROHWFPCSA-N
• XLogP: -1.82
• TPSA: 241.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.13
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-amino-4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-amino-4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 59731793) is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-amino-4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-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-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-amino-4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-amino-4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CNCCNc1cc[n+](CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)/C(=N\O[C@@H](C)C(=O)O)c4nc(N)sc4Cl)C3SC2)cc1N.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-amino-4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LXNNJBIUCIKCIG-OROHWFPCSA-N. The full InChI is InChI=1S/C24H28ClN9O7S2/c1-10(22(37)38)41-32-15(14-18(25)43-24(27)31-14)19(35)30-16-20(36)34-17(23(39)40)11(9-42-21(16)34)7-33-6-3-13(12(26)8-33)29-5-4-28-2/h3,6,8,10,16,21,28H,4-5,7,9,26H2,1-2H3,(H5,27,30,31,35,37,38,39,40)/b32-15-/t10-,16?,21?/m0/s1.

What are the key properties of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-amino-4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-amino-4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 654.13 g/mol, XLogP of -1.82, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[[3-amino-4-[2-(methylamino)ethylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 59731793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).