(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H29N9O8S2 — CID 131718142

About (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131718142) has the molecular formula C26H29N9O8S2 and a molecular weight of 659.71 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131718142
• Molecular Formula: C26H29N9O8S2
• Molecular Weight: 659.71 g/mol
• Exact Mass: 659.16
• IUPAC Name: (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCN(C(=O)c4cc(=O)c(O)c[nH]4)CC3)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C26H29N9O8S2/c1-3-8-43-31-17(20-30-26(27)45-32-20)21(38)29-18-23(40)34-19(25(41)42)13(12-44-24(18)34)11-35(2)6-4-33(5-7-35)22(39)14-9-15(36)16(37)10-28-14/h3,9-10,18,24H,1,4-8,11-12H2,2H3,(H5-,27,28,29,30,31,32,36,37,38,39,41,42)/t18-,24-/m1/s1
• InChIKey: CWWSGBFEGCISGG-HOYKHHGWSA-N
• XLogP: -2.57
• TPSA: 236.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.71
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131718142) is (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-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 (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCN(C(=O)c4cc(=O)c(O)c[nH]4)CC3)CS[C@H]12)c1nsc(N)n1.

What is the InChIKey of (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is CWWSGBFEGCISGG-HOYKHHGWSA-N. The full InChI is InChI=1S/C26H29N9O8S2/c1-3-8-43-31-17(20-30-26(27)45-32-20)21(38)29-18-23(40)34-19(25(41)42)13(12-44-24(18)34)11-35(2)6-4-33(5-7-35)22(39)14-9-15(36)16(37)10-28-14/h3,9-10,18,24H,1,4-8,11-12H2,2H3,(H5-,27,28,29,30,31,32,36,37,38,39,41,42)/t18-,24-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 659.71 g/mol, XLogP of -2.57, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[[4-(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)-1-methylpiperazin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131718142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).