sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(oxan-4-yloxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H22N5NaO6S2 — CID 88663845

About sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(oxan-4-yloxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(oxan-4-yloxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88663845) has the molecular formula C18H22N5NaO6S2 and a molecular weight of 491.53 g/mol. Its IUPAC name is sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(oxan-4-yloxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(oxan-4-yloxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 88663845
• Molecular Formula: C18H22N5NaO6S2
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.09
• IUPAC Name: sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(oxan-4-yloxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2[C@@H](NC(=O)/C(=N\OC3CCOCC3)c3csc(N)n3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
• InChI: InChI=1S/C18H23N5O6S2.Na/c1-18(2)12(16(26)27)23-14(25)11(15(23)31-18)21-13(24)10(9-7-30-17(19)20-9)22-29-8-3-5-28-6-4-8;/h7-8,11-12,15H,3-6H2,1-2H3,(H2,19,20)(H,21,24)(H,26,27);/q;+1/p-1/b22-10-;/t11-,12-,15+;/m0./s1
• InChIKey: CBSDAVGITZPHCA-YIGVTUKXSA-M
• XLogP: -4.07
• TPSA: 159.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	-4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(oxan-4-yloxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(oxan-4-yloxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88663845) is sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(oxan-4-yloxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(oxan-4-yloxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(oxan-4-yloxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@@H](NC(=O)/C(=N\OC3CCOCC3)c3csc(N)n3)C(=O)N2[C@H]1C(=O)[O-].[Na+].

What is the InChIKey of sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(oxan-4-yloxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is CBSDAVGITZPHCA-YIGVTUKXSA-M. The full InChI is InChI=1S/C18H23N5O6S2.Na/c1-18(2)12(16(26)27)23-14(25)11(15(23)31-18)21-13(24)10(9-7-30-17(19)20-9)22-29-8-3-5-28-6-4-8;/h7-8,11-12,15H,3-6H2,1-2H3,(H2,19,20)(H,21,24)(H,26,27);/q;+1/p-1/b22-10-;/t11-,12-,15+;/m0./s1.

What are the key properties of sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(oxan-4-yloxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(oxan-4-yloxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 491.53 g/mol, XLogP of -4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(oxan-4-yloxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88663845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).