sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(butylcarbamoyloxyimino)acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H22N7NaO8S2 — CID 88774868

About sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(butylcarbamoyloxyimino)acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(butylcarbamoyloxyimino)acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88774868) has the molecular formula C19H22N7NaO8S2 and a molecular weight of 563.55 g/mol. Its IUPAC name is sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(butylcarbamoyloxyimino)acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(butylcarbamoyloxyimino)acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88774868
• Molecular Formula: C19H22N7NaO8S2
• Molecular Weight: 563.55 g/mol
• Exact Mass: 563.09
• IUPAC Name: sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(butylcarbamoyloxyimino)acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCCCNC(=O)ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]12)c1csc(N)n1.[Na+]
• InChI: InChI=1S/C19H23N7O8S2.Na/c1-2-3-4-22-19(32)34-25-10(9-7-36-17(20)23-9)13(27)24-11-14(28)26-12(16(29)30)8(5-33-18(21)31)6-35-15(11)26;/h7,11,15H,2-6H2,1H3,(H2,20,23)(H2,21,31)(H,22,32)(H,24,27)(H,29,30);/q;+1/p-1/t11?,15-;/m0./s1
• InChIKey: UQFISGSFVNADIS-XEKVDKDVSA-M
• XLogP: -4.54
• TPSA: 231.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.55
LogP ≤ 5	-4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(butylcarbamoyloxyimino)acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(butylcarbamoyloxyimino)acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88774868) is sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(butylcarbamoyloxyimino)acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(butylcarbamoyloxyimino)acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(butylcarbamoyloxyimino)acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCCNC(=O)ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]12)c1csc(N)n1.[Na+].

What is the InChIKey of sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(butylcarbamoyloxyimino)acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is UQFISGSFVNADIS-XEKVDKDVSA-M. The full InChI is InChI=1S/C19H23N7O8S2.Na/c1-2-3-4-22-19(32)34-25-10(9-7-36-17(20)23-9)13(27)24-11-14(28)26-12(16(29)30)8(5-33-18(21)31)6-35-15(11)26;/h7,11,15H,2-6H2,1H3,(H2,20,23)(H2,21,31)(H,22,32)(H,24,27)(H,29,30);/q;+1/p-1/t11?,15-;/m0./s1.

What are the key properties of sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(butylcarbamoyloxyimino)acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(butylcarbamoyloxyimino)acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 563.55 g/mol, XLogP of -4.54, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(butylcarbamoyloxyimino)acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88774868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).