(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-(1H-imidazo[4,5-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H20ClN8O7S2+ — CID 172946912

About (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-(1H-imidazo[4,5-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-(1H-imidazo[4,5-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172946912) has the molecular formula C22H20ClN8O7S2+ and a molecular weight of 608.04 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-(1H-imidazo[4,5-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-(1H-imidazo[4,5-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172946912
• Molecular Formula: C22H20ClN8O7S2+
• Molecular Weight: 608.04 g/mol
• Exact Mass: 607.06
• IUPAC Name: (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-(1H-imidazo[4,5-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@H](O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4[nH]cnc43)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O
• InChI: InChI=1S/C22H19ClN8O7S2/c1-8(20(34)35)38-29-12(11-15(23)40-22(24)28-11)17(32)27-13-18(33)31-14(21(36)37)9(6-39-19(13)31)5-30-4-2-3-10-16(30)26-7-25-10/h2-4,7-8,13,19H,5-6H2,1H3,(H5,24,27,28,32,34,35,36,37)/p+1/b29-12-/t8-,13?,19+/m0/s1
• InChIKey: KTMNBNHDKLXLJU-YLVODESHSA-O
• XLogP: 0.18
• TPSA: 217.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.04
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-(1H-imidazo[4,5-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-(1H-imidazo[4,5-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172946912) is (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-(1H-imidazo[4,5-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-(1H-imidazo[4,5-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-(1H-imidazo[4,5-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@H](O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4[nH]cnc43)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O.

What is the InChIKey of (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-(1H-imidazo[4,5-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KTMNBNHDKLXLJU-YLVODESHSA-O. The full InChI is InChI=1S/C22H19ClN8O7S2/c1-8(20(34)35)38-29-12(11-15(23)40-22(24)28-11)17(32)27-13-18(33)31-14(21(36)37)9(6-39-19(13)31)5-30-4-2-3-10-16(30)26-7-25-10/h2-4,7-8,13,19H,5-6H2,1H3,(H5,24,27,28,32,34,35,36,37)/p+1/b29-12-/t8-,13?,19+/m0/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-(1H-imidazo[4,5-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-(1H-imidazo[4,5-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 608.04 g/mol, XLogP of 0.18, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-(1H-imidazo[4,5-b]pyridin-4-ium-4-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172946912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).