(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]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

C33H32ClFN9O5S2+ — CID 140790831

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]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 140790831) has the molecular formula C33H32ClFN9O5S2+ and a molecular weight of 753.26 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]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: 140790831
• Molecular Formula: C33H32ClFN9O5S2+
• Molecular Weight: 753.26 g/mol
• Exact Mass: 752.16
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]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: [H]/N=C(/c1cc(F)c(Cn2ccc3c2ccc[n+]3CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC)c4csc(N)n4)[C@H]3SC2)c(Cl)c1)N1CCCC1
• InChI: InChI=1S/C33H31ClFN9O5S2/c1-49-40-25(22-16-51-33(37)38-22)29(45)39-26-30(46)44-27(32(47)48)18(15-50-31(26)44)13-42-9-4-5-23-24(42)6-10-43(23)14-19-20(34)11-17(12-21(19)35)28(36)41-7-2-3-8-41/h4-6,9-12,16,26,31,36H,2-3,7-8,13-15H2,1H3,(H3-,37,38,39,45,47,48)/p+1/b36-28-,40-25-/t26-,31-/m1/s1
• InChIKey: CFRLOORONQTATQ-HWPZUIPWSA-O
• XLogP: 3.02
• TPSA: 183.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.26
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]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 140790831) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]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 [H]/N=C(/c1cc(F)c(Cn2ccc3c2ccc[n+]3CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC)c4csc(N)n4)[C@H]3SC2)c(Cl)c1)N1CCCC1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]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 CFRLOORONQTATQ-HWPZUIPWSA-O. The full InChI is InChI=1S/C33H31ClFN9O5S2/c1-49-40-25(22-16-51-33(37)38-22)29(45)39-26-30(46)44-27(32(47)48)18(15-50-31(26)44)13-42-9-4-5-23-24(42)6-10-43(23)14-19-20(34)11-17(12-21(19)35)28(36)41-7-2-3-8-41/h4-6,9-12,16,26,31,36H,2-3,7-8,13-15H2,1H3,(H3-,37,38,39,45,47,48)/p+1/b36-28-,40-25-/t26-,31-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]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 753.26 g/mol, XLogP of 3.02, 10 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-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]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 140790831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).