(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1,2-dicarboxyethoxy]iminoacetyl]amino]-3-[[1-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H33Cl2N7O12S2 — CID 89488642

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1,2-dicarboxyethoxy]iminoacetyl]amino]-3-[[1-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1,2-dicarboxyethoxy]iminoacetyl]amino]-3-[[1-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 89488642) has the molecular formula C33H33Cl2N7O12S2 and a molecular weight of 854.70 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1,2-dicarboxyethoxy]iminoacetyl]amino]-3-[[1-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1,2-dicarboxyethoxy]iminoacetyl]amino]-3-[[1-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 89488642
• Molecular Formula: C33H33Cl2N7O12S2
• Molecular Weight: 854.70 g/mol
• Exact Mass: 853.10
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1,2-dicarboxyethoxy]iminoacetyl]amino]-3-[[1-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCn1cc(C[N+]2(CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](CC(=O)O)C(=O)O)c5nc(N)sc5Cl)[C@H]4SC3)CCCC2)c(=O)c2c(Cl)c(O)c(O)cc21
• InChI: InChI=1S/C33H33Cl2N7O12S2/c1-2-40-9-13(25(46)19-15(40)7-16(43)26(47)20(19)34)10-42(5-3-4-6-42)11-14-12-55-30-23(29(49)41(30)24(14)32(52)53)37-28(48)22(21-27(35)56-33(36)38-21)39-54-17(31(50)51)8-18(44)45/h7,9,17,23,30H,2-6,8,10-12H2,1H3,(H7-,36,37,38,39,43,44,45,46,47,48,50,51,52,53)/t17-,23+,30+/m0/s1
• InChIKey: BAMTUHOORJXRBX-NCIPJVDBSA-N
• XLogP: 0.64
• TPSA: 287.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.70
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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)-1,2-dicarboxyethoxy]iminoacetyl]amino]-3-[[1-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1,2-dicarboxyethoxy]iminoacetyl]amino]-3-[[1-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 89488642) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1,2-dicarboxyethoxy]iminoacetyl]amino]-3-[[1-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-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 (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1,2-dicarboxyethoxy]iminoacetyl]amino]-3-[[1-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1,2-dicarboxyethoxy]iminoacetyl]amino]-3-[[1-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCn1cc(C[N+]2(CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](CC(=O)O)C(=O)O)c5nc(N)sc5Cl)[C@H]4SC3)CCCC2)c(=O)c2c(Cl)c(O)c(O)cc21.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1,2-dicarboxyethoxy]iminoacetyl]amino]-3-[[1-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BAMTUHOORJXRBX-NCIPJVDBSA-N. The full InChI is InChI=1S/C33H33Cl2N7O12S2/c1-2-40-9-13(25(46)19-15(40)7-16(43)26(47)20(19)34)10-42(5-3-4-6-42)11-14-12-55-30-23(29(49)41(30)24(14)32(52)53)37-28(48)22(21-27(35)56-33(36)38-21)39-54-17(31(50)51)8-18(44)45/h7,9,17,23,30H,2-6,8,10-12H2,1H3,(H7-,36,37,38,39,43,44,45,46,47,48,50,51,52,53)/t17-,23+,30+/m0/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1,2-dicarboxyethoxy]iminoacetyl]amino]-3-[[1-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1,2-dicarboxyethoxy]iminoacetyl]amino]-3-[[1-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 854.70 g/mol, XLogP of 0.64, 14 rotatable bonds, 6 hydrogen bond donors, and 16 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)-1,2-dicarboxyethoxy]iminoacetyl]amino]-3-[[1-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 89488642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).