7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1R)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-[[1-[3-(methylamino)propyl]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

C29H34ClN8O7S2+ — CID 59731587

About 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1R)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-[[1-[3-(methylamino)propyl]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

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1R)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-[[1-[3-(methylamino)propyl]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 59731587) has the molecular formula C29H34ClN8O7S2+ and a molecular weight of 706.23 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1R)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-[[1-[3-(methylamino)propyl]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: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1R)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-[[1-[3-(methylamino)propyl]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: 59731587
• Molecular Formula: C29H34ClN8O7S2+
• Molecular Weight: 706.23 g/mol
• Exact Mass: 705.17
• IUPAC Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1R)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-[[1-[3-(methylamino)propyl]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: CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O[C@@H](C(=O)O)C(C)C)c3nc(N)sc3Cl)C2SC1
• InChI: InChI=1S/C29H33ClN8O7S2/c1-14(2)22(28(43)44)45-35-19(18-23(30)47-29(31)34-18)24(39)33-20-25(40)38-21(27(41)42)15(13-46-26(20)38)12-37-9-4-6-16-17(37)7-11-36(16)10-5-8-32-3/h4,6-7,9,11,14,20,22,26,32H,5,8,10,12-13H2,1-3H3,(H4-,31,33,34,39,41,42,43,44)/p+1/b35-19-/t20?,22-,26?/m1/s1
• InChIKey: YWWJSQMCOZPRIZ-WOMWUNFWSA-O
• XLogP: 1.50
• TPSA: 205.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.23
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(1R)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-[[1-[3-(methylamino)propyl]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 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1R)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-[[1-[3-(methylamino)propyl]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 59731587) is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1R)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-[[1-[3-(methylamino)propyl]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 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1R)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-[[1-[3-(methylamino)propyl]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 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1R)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-[[1-[3-(methylamino)propyl]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 CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O[C@@H](C(=O)O)C(C)C)c3nc(N)sc3Cl)C2SC1.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1R)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-[[1-[3-(methylamino)propyl]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 YWWJSQMCOZPRIZ-WOMWUNFWSA-O. The full InChI is InChI=1S/C29H33ClN8O7S2/c1-14(2)22(28(43)44)45-35-19(18-23(30)47-29(31)34-18)24(39)33-20-25(40)38-21(27(41)42)15(13-46-26(20)38)12-37-9-4-6-16-17(37)7-11-36(16)10-5-8-32-3/h4,6-7,9,11,14,20,22,26,32H,5,8,10,12-13H2,1-3H3,(H4-,31,33,34,39,41,42,43,44)/p+1/b35-19-/t20?,22-,26?/m1/s1.

What are the key properties of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1R)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-[[1-[3-(methylamino)propyl]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?

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1R)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-[[1-[3-(methylamino)propyl]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 706.23 g/mol, XLogP of 1.50, 14 rotatable bonds, 5 hydrogen bond donors, and 12 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-[(1R)-1-carboxy-2-methylpropoxy]iminoacetyl]amino]-3-[[1-[3-(methylamino)propyl]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 59731587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).