(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(4-carbamimidoyl-1,3-thiazol-2-yl)oxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid

C16H19N7O7S3 — CID 172960603

About (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(4-carbamimidoyl-1,3-thiazol-2-yl)oxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid

(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(4-carbamimidoyl-1,3-thiazol-2-yl)oxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 172960603) has the molecular formula C16H19N7O7S3 and a molecular weight of 517.57 g/mol. Its IUPAC name is (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(4-carbamimidoyl-1,3-thiazol-2-yl)oxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(4-carbamimidoyl-1,3-thiazol-2-yl)oxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 172960603
• Molecular Formula: C16H19N7O7S3
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.05
• IUPAC Name: (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(4-carbamimidoyl-1,3-thiazol-2-yl)oxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid
• SMILES: [H]/N=C(\N)c1csc(OCCO/N=C(\C(=O)C[C@@H]2C(=O)N(S(=O)(=O)O)[C@H]2C)c2csc(N)n2)n1
• InChI: InChI=1S/C16H19N7O7S3/c1-7-8(14(25)23(7)33(26,27)28)4-11(24)12(9-5-31-15(19)20-9)22-30-3-2-29-16-21-10(6-32-16)13(17)18/h5-8H,2-4H2,1H3,(H3,17,18)(H2,19,20)(H,26,27,28)/b22-12-/t7-,8-/m0/s1
• InChIKey: XCOYCKITIHVPIY-WVUOPVSRSA-N
• XLogP: -0.13
• TPSA: 224.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(4-carbamimidoyl-1,3-thiazol-2-yl)oxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(4-carbamimidoyl-1,3-thiazol-2-yl)oxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 172960603) is (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(4-carbamimidoyl-1,3-thiazol-2-yl)oxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(4-carbamimidoyl-1,3-thiazol-2-yl)oxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(4-carbamimidoyl-1,3-thiazol-2-yl)oxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid is [H]/N=C(\N)c1csc(OCCO/N=C(\C(=O)C[C@@H]2C(=O)N(S(=O)(=O)O)[C@H]2C)c2csc(N)n2)n1.

What is the InChIKey of (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(4-carbamimidoyl-1,3-thiazol-2-yl)oxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The InChIKey is XCOYCKITIHVPIY-WVUOPVSRSA-N. The full InChI is InChI=1S/C16H19N7O7S3/c1-7-8(14(25)23(7)33(26,27)28)4-11(24)12(9-5-31-15(19)20-9)22-30-3-2-29-16-21-10(6-32-16)13(17)18/h5-8H,2-4H2,1H3,(H3,17,18)(H2,19,20)(H,26,27,28)/b22-12-/t7-,8-/m0/s1.

What are the key properties of (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(4-carbamimidoyl-1,3-thiazol-2-yl)oxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid?

(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(4-carbamimidoyl-1,3-thiazol-2-yl)oxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 517.57 g/mol, XLogP of -0.13, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[(4-carbamimidoyl-1,3-thiazol-2-yl)oxy]ethoxyimino]-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 172960603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).