(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid

C10H12N6O8S2 — CID 15058134

About (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid

(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid (PubChem CID 15058134) has the molecular formula C10H12N6O8S2 and a molecular weight of 408.37 g/mol. Its IUPAC name is (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 15058134
• Molecular Formula: C10H12N6O8S2
• Molecular Weight: 408.37 g/mol
• Exact Mass: 408.02
• IUPAC Name: (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid
• SMILES: NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C10H12N6O8S2/c11-9-13-3(2-25-9)5(15-20)7(17)14-6-4(1-24-10(12)19)16(8(6)18)26(21,22)23/h2,4,6,20H,1H2,(H2,11,13)(H2,12,19)(H,14,17)(H,21,22,23)/b15-5-/t4-,6+/m1/s1
• InChIKey: PHPFBDOHJDRQDG-CMGPSDIOSA-N
• XLogP: -2.50
• TPSA: 227.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.37
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid (CID 15058134) is (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid is NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid?

The InChIKey is PHPFBDOHJDRQDG-CMGPSDIOSA-N. The full InChI is InChI=1S/C10H12N6O8S2/c11-9-13-3(2-25-9)5(15-20)7(17)14-6-4(1-24-10(12)19)16(8(6)18)26(21,22)23/h2,4,6,20H,1H2,(H2,11,13)(H2,12,19)(H,14,17)(H,21,22,23)/b15-5-/t4-,6+/m1/s1.

What are the key properties of (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid?

(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid has a molecular weight of 408.37 g/mol, XLogP of -2.50, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 15058134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).