(3S,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-propylazetidine-1-sulfonic acid;N,N-diethylethanamine

C18H32N6O6S2 — CID 88615593

About (3S,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-propylazetidine-1-sulfonic acid;N,N-diethylethanamine

(3S,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-propylazetidine-1-sulfonic acid;N,N-diethylethanamine (PubChem CID 88615593) has the molecular formula C18H32N6O6S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is (3S,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-propylazetidine-1-sulfonic acid;N,N-diethylethanamine.

Molecular Properties

• Compound Name: (3S,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-propylazetidine-1-sulfonic acid;N,N-diethylethanamine
• PubChem CID: 88615593
• Molecular Formula: C18H32N6O6S2
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.18
• IUPAC Name: (3S,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-propylazetidine-1-sulfonic acid;N,N-diethylethanamine
• SMILES: CCC[C@H]1[C@H](NC(=O)/C(=N\OC)c2csc(N)n2)C(=O)N1S(=O)(=O)O.CCN(CC)CC
• InChI: InChI=1S/C12H17N5O6S2.C6H15N/c1-3-4-7-9(11(19)17(7)25(20,21)22)15-10(18)8(16-23-2)6-5-24-12(13)14-6;1-4-7(5-2)6-3/h5,7,9H,3-4H2,1-2H3,(H2,13,14)(H,15,18)(H,20,21,22);4-6H2,1-3H3/b16-8-;/t7-,9-;/m0./s1
• InChIKey: NICFLBOVRSRGGA-CNICYKJPSA-N
• XLogP: 0.72
• TPSA: 167.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-propylazetidine-1-sulfonic acid;N,N-diethylethanamine?

The IUPAC name of (3S,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-propylazetidine-1-sulfonic acid;N,N-diethylethanamine (CID 88615593) is (3S,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-propylazetidine-1-sulfonic acid;N,N-diethylethanamine.

What is the SMILES notation for (3S,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-propylazetidine-1-sulfonic acid;N,N-diethylethanamine?

The canonical SMILES for (3S,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-propylazetidine-1-sulfonic acid;N,N-diethylethanamine is CCC[C@H]1[C@H](NC(=O)/C(=N\OC)c2csc(N)n2)C(=O)N1S(=O)(=O)O.CCN(CC)CC.

What is the InChIKey of (3S,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-propylazetidine-1-sulfonic acid;N,N-diethylethanamine?

The InChIKey is NICFLBOVRSRGGA-CNICYKJPSA-N. The full InChI is InChI=1S/C12H17N5O6S2.C6H15N/c1-3-4-7-9(11(19)17(7)25(20,21)22)15-10(18)8(16-23-2)6-5-24-12(13)14-6;1-4-7(5-2)6-3/h5,7,9H,3-4H2,1-2H3,(H2,13,14)(H,15,18)(H,20,21,22);4-6H2,1-3H3/b16-8-;/t7-,9-;/m0./s1.

What are the key properties of (3S,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-propylazetidine-1-sulfonic acid;N,N-diethylethanamine?

(3S,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-propylazetidine-1-sulfonic acid;N,N-diethylethanamine has a molecular weight of 492.62 g/mol, XLogP of 0.72, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-propylazetidine-1-sulfonic acid;N,N-diethylethanamine is sourced from PubChem (CID 88615593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).