(2S,3R)-3-[[(2Z)-2-methoxyimino-2-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid

C13H17N5O7S4 — CID 88627762

About (2S,3R)-3-[[(2Z)-2-methoxyimino-2-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid

(2S,3R)-3-[[(2Z)-2-methoxyimino-2-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 88627762) has the molecular formula C13H17N5O7S4 and a molecular weight of 483.58 g/mol. Its IUPAC name is (2S,3R)-3-[[(2Z)-2-methoxyimino-2-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[[(2Z)-2-methoxyimino-2-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 88627762
• Molecular Formula: C13H17N5O7S4
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.00
• IUPAC Name: (2S,3R)-3-[[(2Z)-2-methoxyimino-2-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1SC)c1csc(NC(=O)CSC)n1
• InChI: InChI=1S/C13H17N5O7S4/c1-25-17-8(6-4-28-13(14-6)15-7(19)5-26-2)10(20)16-9-11(21)18(12(9)27-3)29(22,23)24/h4,9,12H,5H2,1-3H3,(H,16,20)(H,14,15,19)(H,22,23,24)/b17-8-/t9-,12+/m1/s1
• InChIKey: CAAQHRVGGLYMNB-ULQYEZCCSA-N
• XLogP: -0.39
• TPSA: 167.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[(2Z)-2-methoxyimino-2-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2S,3R)-3-[[(2Z)-2-methoxyimino-2-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid (CID 88627762) is (2S,3R)-3-[[(2Z)-2-methoxyimino-2-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2S,3R)-3-[[(2Z)-2-methoxyimino-2-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2S,3R)-3-[[(2Z)-2-methoxyimino-2-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1SC)c1csc(NC(=O)CSC)n1.

What is the InChIKey of (2S,3R)-3-[[(2Z)-2-methoxyimino-2-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid?

The InChIKey is CAAQHRVGGLYMNB-ULQYEZCCSA-N. The full InChI is InChI=1S/C13H17N5O7S4/c1-25-17-8(6-4-28-13(14-6)15-7(19)5-26-2)10(20)16-9-11(21)18(12(9)27-3)29(22,23)24/h4,9,12H,5H2,1-3H3,(H,16,20)(H,14,15,19)(H,22,23,24)/b17-8-/t9-,12+/m1/s1.

What are the key properties of (2S,3R)-3-[[(2Z)-2-methoxyimino-2-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid?

(2S,3R)-3-[[(2Z)-2-methoxyimino-2-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 483.58 g/mol, XLogP of -0.39, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[[(2Z)-2-methoxyimino-2-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 88627762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).