7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-[2-(azanidylidenemethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H23N10O6S2- — CID 23390244

About 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-[2-(azanidylidenemethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-[2-(azanidylidenemethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23390244) has the molecular formula C26H23N10O6S2- and a molecular weight of 635.67 g/mol. Its IUPAC name is 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-[2-(azanidylidenemethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-[2-(azanidylidenemethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 23390244
• Molecular Formula: C26H23N10O6S2-
• Molecular Weight: 635.67 g/mol
• Exact Mass: 635.12
• IUPAC Name: 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-[2-(azanidylidenemethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4c[nH]c(CC(=O)N=C=[N-])c4)cc3)CSC12)c1nsc(N)n1
• InChI: InChI=1S/C26H23N10O6S2/c1-2-42-33-18(21-32-26(28)44-34-21)22(38)31-19-23(39)36-20(25(40)41)15(11-43-24(19)36)10-35-5-3-13(4-6-35)14-7-16(29-9-14)8-17(37)30-12-27/h3-7,9,19,24H,2,8,10-11H2,1H3,(H4,28,31,32,34,38,40,41)/q-1/b33-18+
• InChIKey: QVZZLCWUIAYASG-DPNNOFEESA-N
• XLogP: -0.94
• TPSA: 234.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.67
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-[2-(azanidylidenemethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-[2-(azanidylidenemethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23390244) is 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-[2-(azanidylidenemethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-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-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-[2-(azanidylidenemethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-[2-(azanidylidenemethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(-c4c[nH]c(CC(=O)N=C=[N-])c4)cc3)CSC12)c1nsc(N)n1.

What is the InChIKey of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-[2-(azanidylidenemethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QVZZLCWUIAYASG-DPNNOFEESA-N. The full InChI is InChI=1S/C26H23N10O6S2/c1-2-42-33-18(21-32-26(28)44-34-21)22(38)31-19-23(39)36-20(25(40)41)15(11-43-24(19)36)10-35-5-3-13(4-6-35)14-7-16(29-9-14)8-17(37)30-12-27/h3-7,9,19,24H,2,8,10-11H2,1H3,(H4,28,31,32,34,38,40,41)/q-1/b33-18+.

What are the key properties of 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-[2-(azanidylidenemethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-[2-(azanidylidenemethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 635.67 g/mol, XLogP of -0.94, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-[5-[2-(azanidylidenemethylideneamino)-2-oxoethyl]-1H-pyrrol-3-yl]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23390244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).