(7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H25N8O5S4+ — CID 135955864

About (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 135955864) has the molecular formula C21H25N8O5S4+ and a molecular weight of 597.75 g/mol. Its IUPAC name is (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 135955864
• Molecular Formula: C21H25N8O5S4+
• Molecular Weight: 597.75 g/mol
• Exact Mass: 597.08
• IUPAC Name: (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[N+]1(Cc2csc(SCC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\O)c5nsc(N)n5)C4SC3)n2)CCCC1
• InChI: InChI=1S/C21H24N8O5S4/c1-29(4-2-3-5-29)6-11-9-37-21(23-11)36-8-10-7-35-18-13(17(31)28(18)14(10)19(32)33)24-16(30)12(26-34)15-25-20(22)38-27-15/h9,13,18H,2-8H2,1H3,(H4-,22,24,25,27,30,32,33,34)/p+1/t13-,18?/m1/s1
• InChIKey: MFRYMUHNORRYQF-YJJYDOSJSA-O
• XLogP: 1.03
• TPSA: 183.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.75
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 135955864) is (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[N+]1(Cc2csc(SCC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\O)c5nsc(N)n5)C4SC3)n2)CCCC1.

What is the InChIKey of (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MFRYMUHNORRYQF-YJJYDOSJSA-O. The full InChI is InChI=1S/C21H24N8O5S4/c1-29(4-2-3-5-29)6-11-9-37-21(23-11)36-8-10-7-35-18-13(17(31)28(18)14(10)19(32)33)24-16(30)12(26-34)15-25-20(22)38-27-15/h9,13,18H,2-8H2,1H3,(H4-,22,24,25,27,30,32,33,34)/p+1/t13-,18?/m1/s1.

What are the key properties of (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 597.75 g/mol, XLogP of 1.03, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 135955864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).