(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]iminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid

C17H18N6O9S2 — CID 56613575

About (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]iminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid

(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]iminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 56613575) has the molecular formula C17H18N6O9S2 and a molecular weight of 514.50 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]iminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]iminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 56613575
• Molecular Formula: C17H18N6O9S2
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.06
• IUPAC Name: (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]iminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
• SMILES: C[C@H]1[C@H](NC(=O)C(=NOCC(=O)Nc2ccc(O)c(O)c2)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C17H18N6O9S2/c1-7-13(16(28)23(7)34(29,30)31)21-15(27)14(9-6-33-17(18)20-9)22-32-5-12(26)19-8-2-3-10(24)11(25)4-8/h2-4,6-7,13,24-25H,5H2,1H3,(H2,18,20)(H,19,26)(H,21,27)(H,29,30,31)/t7-,13-/m0/s1
• InChIKey: MQNYYDZDHPQTDU-CPFSXVBKSA-N
• XLogP: -0.99
• TPSA: 233.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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 (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]iminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]iminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 56613575) is (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]iminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]iminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]iminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is C[C@H]1[C@H](NC(=O)C(=NOCC(=O)Nc2ccc(O)c(O)c2)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]iminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The InChIKey is MQNYYDZDHPQTDU-CPFSXVBKSA-N. The full InChI is InChI=1S/C17H18N6O9S2/c1-7-13(16(28)23(7)34(29,30)31)21-15(27)14(9-6-33-17(18)20-9)22-32-5-12(26)19-8-2-3-10(24)11(25)4-8/h2-4,6-7,13,24-25H,5H2,1H3,(H2,18,20)(H,19,26)(H,21,27)(H,29,30,31)/t7-,13-/m0/s1.

What are the key properties of (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]iminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]iminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 514.50 g/mol, XLogP of -0.99, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]iminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 56613575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).