7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5-methyl-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H35N7O8S2 — CID 58373710

About 7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5-methyl-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5-methyl-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 58373710) has the molecular formula C29H35N7O8S2 and a molecular weight of 673.77 g/mol. Its IUPAC name is 7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5-methyl-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5-methyl-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 58373710
• Molecular Formula: C29H35N7O8S2
• Molecular Weight: 673.77 g/mol
• Exact Mass: 673.20
• IUPAC Name: 7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5-methyl-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1c[nH]c(CC[N+]2(CC3=C(C(=O)[O-])N4C(=O)C(CC(=O)/C(=N\OC(C)(C)C(=O)O)c5nsc(N)n5)C4SC3)CCCC2)cc1=O
• InChI: InChI=1S/C29H35N7O8S2/c1-15-12-31-17(10-19(15)37)6-9-36(7-4-5-8-36)13-16-14-45-25-18(24(39)35(25)22(16)26(40)41)11-20(38)21(23-32-28(30)46-34-23)33-44-29(2,3)27(42)43/h10,12,18,25H,4-9,11,13-14H2,1-3H3,(H4-,30,31,32,34,37,40,41,42,43)/b33-21+
• InChIKey: WVGKHZLFVBZKGY-QNKGDIEWSA-N
• XLogP: 0.05
• TPSA: 221.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5-methyl-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5-methyl-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 58373710) is 7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5-methyl-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5-methyl-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5-methyl-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1c[nH]c(CC[N+]2(CC3=C(C(=O)[O-])N4C(=O)C(CC(=O)/C(=N\OC(C)(C)C(=O)O)c5nsc(N)n5)C4SC3)CCCC2)cc1=O.

What is the InChIKey of 7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5-methyl-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WVGKHZLFVBZKGY-QNKGDIEWSA-N. The full InChI is InChI=1S/C29H35N7O8S2/c1-15-12-31-17(10-19(15)37)6-9-36(7-4-5-8-36)13-16-14-45-25-18(24(39)35(25)22(16)26(40)41)11-20(38)21(23-32-28(30)46-34-23)33-44-29(2,3)27(42)43/h10,12,18,25H,4-9,11,13-14H2,1-3H3,(H4-,30,31,32,34,37,40,41,42,43)/b33-21+.

What are the key properties of 7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5-methyl-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5-methyl-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 673.77 g/mol, XLogP of 0.05, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3Z)-3-(5-amino-1,2,4-thiadiazol-3-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5-methyl-4-oxo-1H-pyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 58373710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).