7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]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-carboxylate

C27H29ClN8O7S2 — CID 59731561

About 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]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-carboxylate

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]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-carboxylate (PubChem CID 59731561) has the molecular formula C27H29ClN8O7S2 and a molecular weight of 677.17 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]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-carboxylate.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]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-carboxylate
• PubChem CID: 59731561
• Molecular Formula: C27H29ClN8O7S2
• Molecular Weight: 677.17 g/mol
• Exact Mass: 676.13
• IUPAC Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]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-carboxylate
• SMILES: CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)C2SC1
• InChI: InChI=1S/C27H29ClN8O7S2/c1-13(25(39)40)43-33-18(17-21(28)45-27(29)32-17)22(37)31-19-23(38)36-20(26(41)42)14(12-44-24(19)36)11-35-8-3-5-15-16(35)6-10-34(15)9-4-7-30-2/h3,5-6,8,10,13,19,24,30H,4,7,9,11-12H2,1-2H3,(H4-,29,31,32,37,39,40,41,42)/b33-18-/t13-,19?,24?/m0/s1
• InChIKey: QEIVFSQMWAZHJG-GREWAJNRSA-N
• XLogP: -0.47
• TPSA: 208.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.17
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[(1S)-1-carboxyethoxy]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-carboxylate?

The IUPAC name of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]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-carboxylate (CID 59731561) is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]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-carboxylate.

What is the SMILES notation for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]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-carboxylate?

The canonical SMILES for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]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-carboxylate is CNCCCn1ccc2c1ccc[n+]2CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N\O[C@@H](C)C(=O)O)c3nc(N)sc3Cl)C2SC1.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]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-carboxylate?

The InChIKey is QEIVFSQMWAZHJG-GREWAJNRSA-N. The full InChI is InChI=1S/C27H29ClN8O7S2/c1-13(25(39)40)43-33-18(17-21(28)45-27(29)32-17)22(37)31-19-23(38)36-20(26(41)42)14(12-44-24(19)36)11-35-8-3-5-15-16(35)6-10-34(15)9-4-7-30-2/h3,5-6,8,10,13,19,24,30H,4,7,9,11-12H2,1-2H3,(H4-,29,31,32,37,39,40,41,42)/b33-18-/t13-,19?,24?/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]-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-carboxylate?

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]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-carboxylate has a molecular weight of 677.17 g/mol, XLogP of -0.47, 13 rotatable bonds, 4 hydrogen bond donors, and 13 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]-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-carboxylate is sourced from PubChem (CID 59731561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).