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

C23H21ClN7O7S2+ — CID 59731648

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

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(1H-pyrrolo[3,2-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 59731648) has the molecular formula C23H21ClN7O7S2+ and a molecular weight of 607.05 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(1H-pyrrolo[3,2-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(1H-pyrrolo[3,2-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 59731648
• Molecular Formula: C23H21ClN7O7S2+
• Molecular Weight: 607.05 g/mol
• Exact Mass: 606.06
• IUPAC Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(1H-pyrrolo[3,2-b]pyridin-4-ium-4-ylmethyl)-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]ccc43)CSC12)c1nc(N)sc1Cl)C(=O)O
• InChI: InChI=1S/C23H20ClN7O7S2/c1-9(21(34)35)38-29-14(13-17(24)40-23(25)28-13)18(32)27-15-19(33)31-16(22(36)37)10(8-39-20(15)31)7-30-6-2-3-11-12(30)4-5-26-11/h2-6,9,15,20H,7-8H2,1H3,(H5,25,27,28,32,34,35,36,37)/p+1/b29-14-/t9-,15?,20?/m0/s1
• InChIKey: LOHVBOYFJHWVRN-MLJMTEQJSA-O
• XLogP: 0.78
• TPSA: 204.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.05
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(1H-pyrrolo[3,2-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 59731648) is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(1H-pyrrolo[3,2-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(1H-pyrrolo[3,2-b]pyridin-4-ium-4-ylmethyl)-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]ccc43)CSC12)c1nc(N)sc1Cl)C(=O)O.

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

The InChIKey is LOHVBOYFJHWVRN-MLJMTEQJSA-O. The full InChI is InChI=1S/C23H20ClN7O7S2/c1-9(21(34)35)38-29-14(13-17(24)40-23(25)28-13)18(32)27-15-19(33)31-16(22(36)37)10(8-39-20(15)31)7-30-6-2-3-11-12(30)4-5-26-11/h2-6,9,15,20H,7-8H2,1H3,(H5,25,27,28,32,34,35,36,37)/p+1/b29-14-/t9-,15?,20?/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]-8-oxo-3-(1H-pyrrolo[3,2-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-3-(1H-pyrrolo[3,2-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 607.05 g/mol, XLogP of 0.78, 9 rotatable bonds, 5 hydrogen bond donors, and 10 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]-8-oxo-3-(1H-pyrrolo[3,2-b]pyridin-4-ium-4-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 59731648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).