(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-4-(N'-cyclopropylcarbamimidoyl)-6-fluorophenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C33H31ClFN8O5S2+ — CID 172949714

About (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-4-(N'-cyclopropylcarbamimidoyl)-6-fluorophenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-4-(N'-cyclopropylcarbamimidoyl)-6-fluorophenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172949714) has the molecular formula C33H31ClFN8O5S2+ and a molecular weight of 738.25 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-4-(N'-cyclopropylcarbamimidoyl)-6-fluorophenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-4-(N'-cyclopropylcarbamimidoyl)-6-fluorophenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172949714
• Molecular Formula: C33H31ClFN8O5S2+
• Molecular Weight: 738.25 g/mol
• Exact Mass: 737.15
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-4-(N'-cyclopropylcarbamimidoyl)-6-fluorophenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3ccn4Cc3c(F)cc(/C(N)=N/C4CC4)cc3Cl)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C33H30ClFN8O5S2/c1-48-40-27(23-15-50-33(37)39-23)26(44)11-19-30(45)43-28(32(46)47)17(14-49-31(19)43)12-41-7-2-3-24-25(41)6-8-42(24)13-20-21(34)9-16(10-22(20)35)29(36)38-18-4-5-18/h2-3,6-10,15,18-19,31H,4-5,11-14H2,1H3,(H4-,36,37,38,39,46,47)/p+1/b40-27-/t19-,31-/m1/s1
• InChIKey: WGHXSDQOVLROEQ-ZQNMFKRHSA-O
• XLogP: 3.56
• TPSA: 182.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.25
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-4-(N'-cyclopropylcarbamimidoyl)-6-fluorophenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-4-(N'-cyclopropylcarbamimidoyl)-6-fluorophenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172949714) is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-4-(N'-cyclopropylcarbamimidoyl)-6-fluorophenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-4-(N'-cyclopropylcarbamimidoyl)-6-fluorophenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-4-(N'-cyclopropylcarbamimidoyl)-6-fluorophenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3ccn4Cc3c(F)cc(/C(N)=N/C4CC4)cc3Cl)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-4-(N'-cyclopropylcarbamimidoyl)-6-fluorophenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WGHXSDQOVLROEQ-ZQNMFKRHSA-O. The full InChI is InChI=1S/C33H30ClFN8O5S2/c1-48-40-27(23-15-50-33(37)39-23)26(44)11-19-30(45)43-28(32(46)47)17(14-49-31(19)43)12-41-7-2-3-24-25(41)6-8-42(24)13-20-21(34)9-16(10-22(20)35)29(36)38-18-4-5-18/h2-3,6-10,15,18-19,31H,4-5,11-14H2,1H3,(H4-,36,37,38,39,46,47)/p+1/b40-27-/t19-,31-/m1/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-4-(N'-cyclopropylcarbamimidoyl)-6-fluorophenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-4-(N'-cyclopropylcarbamimidoyl)-6-fluorophenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 738.25 g/mol, XLogP of 3.56, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-4-(N'-cyclopropylcarbamimidoyl)-6-fluorophenyl]methyl]pyrrolo[3,2-b]pyridin-4-ium-4-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172949714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).