7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]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

C28H30ClN8O7S2+ — CID 59731619

About 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]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-(1-carboxycyclopropyl)oxyiminoacetyl]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 59731619) has the molecular formula C28H30ClN8O7S2+ and a molecular weight of 690.18 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]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-(1-carboxycyclopropyl)oxyiminoacetyl]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: 59731619
• Molecular Formula: C28H30ClN8O7S2+
• Molecular Weight: 690.18 g/mol
• Exact Mass: 689.14
• IUPAC Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]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\OC3(C(=O)O)CC3)c3nc(N)sc3Cl)C2SC1
• InChI: InChI=1S/C28H29ClN8O7S2/c1-31-8-3-10-35-11-5-16-15(35)4-2-9-36(16)12-14-13-45-24-19(23(39)37(24)20(14)25(40)41)32-22(38)18(17-21(29)46-27(30)33-17)34-44-28(6-7-28)26(42)43/h2,4-5,9,11,19,24,31H,3,6-8,10,12-13H2,1H3,(H4-,30,32,33,38,40,41,42,43)/p+1/b34-18-
• InChIKey: UEXAHYYFDTWIPF-HQDYHJHZSA-O
• XLogP: 1.01
• TPSA: 205.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.18
LogP ≤ 5	1.01
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-(1-carboxycyclopropyl)oxyiminoacetyl]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-(1-carboxycyclopropyl)oxyiminoacetyl]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 59731619) is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]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-(1-carboxycyclopropyl)oxyiminoacetyl]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-(1-carboxycyclopropyl)oxyiminoacetyl]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\OC3(C(=O)O)CC3)c3nc(N)sc3Cl)C2SC1.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]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 UEXAHYYFDTWIPF-HQDYHJHZSA-O. The full InChI is InChI=1S/C28H29ClN8O7S2/c1-31-8-3-10-35-11-5-16-15(35)4-2-9-36(16)12-14-13-45-24-19(23(39)37(24)20(14)25(40)41)32-22(38)18(17-21(29)46-27(30)33-17)34-44-28(6-7-28)26(42)43/h2,4-5,9,11,19,24,31H,3,6-8,10,12-13H2,1H3,(H4-,30,32,33,38,40,41,42,43)/p+1/b34-18-.

What are the key properties of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]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-(1-carboxycyclopropyl)oxyiminoacetyl]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 690.18 g/mol, XLogP of 1.01, 13 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-(1-carboxycyclopropyl)oxyiminoacetyl]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 59731619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).