sodium;4-[1-[(E)-3-[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate;ethane

C32H35N7NaO8S2+ — CID 143301280

About sodium;4-[1-[(E)-3-[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate;ethane

sodium;4-[1-[(E)-3-[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate;ethane (PubChem CID 143301280) has the molecular formula C32H35N7NaO8S2+ and a molecular weight of 732.80 g/mol. Its IUPAC name is sodium;4-[1-[(E)-3-[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate;ethane.

Molecular Properties

• Compound Name: sodium;4-[1-[(E)-3-[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate;ethane
• PubChem CID: 143301280
• Molecular Formula: C32H35N7NaO8S2+
• Molecular Weight: 732.80 g/mol
• Exact Mass: 732.19
• IUPAC Name: sodium;4-[1-[(E)-3-[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate;ethane
• SMILES: CC.Cc1c(C(=O)c2cc[n+](C/C=C/C3=C(C(=O)O)N4C(=O)C(NC(=O)/C(=N\OC(C)C)c5csc(N)n5)C4SC3)cc2)c[nH]c1C(=O)[O-].[Na+]
• InChI: InChI=1S/C30H29N7O8S2.C2H6.Na/c1-14(2)45-35-21(19-13-47-30(31)33-19)25(39)34-22-26(40)37-23(29(43)44)17(12-46-27(22)37)5-4-8-36-9-6-16(7-10-36)24(38)18-11-32-20(15(18)3)28(41)42;1-2;/h4-7,9-11,13-14,22,27H,8,12H2,1-3H3,(H5-,31,32,33,34,38,39,41,42,43,44);1-2H3;/q;;+1/b5-4+,35-21-
• InChIKey: XBNXZXBSSYBSQW-JUQZZMOFSA-N
• XLogP: -1.60
• TPSA: 224.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.80
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 sodium;4-[1-[(E)-3-[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate;ethane?

The IUPAC name of sodium;4-[1-[(E)-3-[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate;ethane (CID 143301280) is sodium;4-[1-[(E)-3-[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate;ethane.

What is the SMILES notation for sodium;4-[1-[(E)-3-[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate;ethane?

The canonical SMILES for sodium;4-[1-[(E)-3-[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate;ethane is CC.Cc1c(C(=O)c2cc[n+](C/C=C/C3=C(C(=O)O)N4C(=O)C(NC(=O)/C(=N\OC(C)C)c5csc(N)n5)C4SC3)cc2)c[nH]c1C(=O)[O-].[Na+].

What is the InChIKey of sodium;4-[1-[(E)-3-[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate;ethane?

The InChIKey is XBNXZXBSSYBSQW-JUQZZMOFSA-N. The full InChI is InChI=1S/C30H29N7O8S2.C2H6.Na/c1-14(2)45-35-21(19-13-47-30(31)33-19)25(39)34-22-26(40)37-23(29(43)44)17(12-46-27(22)37)5-4-8-36-9-6-16(7-10-36)24(38)18-11-32-20(15(18)3)28(41)42;1-2;/h4-7,9-11,13-14,22,27H,8,12H2,1-3H3,(H5-,31,32,33,34,38,39,41,42,43,44);1-2H3;/q;;+1/b5-4+,35-21-;;.

What are the key properties of sodium;4-[1-[(E)-3-[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate;ethane?

sodium;4-[1-[(E)-3-[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate;ethane has a molecular weight of 732.80 g/mol, XLogP of -1.60, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[1-[(E)-3-[7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]pyridin-1-ium-4-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate;ethane is sourced from PubChem (CID 143301280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).