(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[4-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]methoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid

C24H23N7O9S2 — CID 137174940

About (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[4-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]methoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid

(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[4-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]methoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 137174940) has the molecular formula C24H23N7O9S2 and a molecular weight of 617.62 g/mol. Its IUPAC name is (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[4-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]methoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[4-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]methoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 137174940
• Molecular Formula: C24H23N7O9S2
• Molecular Weight: 617.62 g/mol
• Exact Mass: 617.10
• IUPAC Name: (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[4-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]methoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
• SMILES: C[C@H]1[C@H](NC(=O)/C(=N\OCc2ccc(C(=O)N/N=C/c3ccc(O)cc3O)cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C24H23N7O9S2/c1-12-19(23(36)31(12)42(37,38)39)28-22(35)20(17-11-41-24(25)27-17)30-40-10-13-2-4-14(5-3-13)21(34)29-26-9-15-6-7-16(32)8-18(15)33/h2-9,11-12,19,32-33H,10H2,1H3,(H2,25,27)(H,28,35)(H,29,34)(H,37,38,39)/b26-9+,30-20-/t12-,19-/m0/s1
• InChIKey: ZRWAJXCOVMQXFU-RARDOQNRSA-N
• XLogP: 0.34
• TPSA: 246.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.62
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[4-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]methoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[4-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]methoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 137174940) is (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[4-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]methoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[4-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]methoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[4-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]methoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is C[C@H]1[C@H](NC(=O)/C(=N\OCc2ccc(C(=O)N/N=C/c3ccc(O)cc3O)cc2)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-[[4-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]methoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The InChIKey is ZRWAJXCOVMQXFU-RARDOQNRSA-N. The full InChI is InChI=1S/C24H23N7O9S2/c1-12-19(23(36)31(12)42(37,38)39)28-22(35)20(17-11-41-24(25)27-17)30-40-10-13-2-4-14(5-3-13)21(34)29-26-9-15-6-7-16(32)8-18(15)33/h2-9,11-12,19,32-33H,10H2,1H3,(H2,25,27)(H,28,35)(H,29,34)(H,37,38,39)/b26-9+,30-20-/t12-,19-/m0/s1.

What are the key properties of (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[4-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]methoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[[4-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]methoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 617.62 g/mol, XLogP of 0.34, 10 rotatable bonds, 6 hydrogen bond donors, and 13 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-[[4-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]phenyl]methoxyimino]acetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 137174940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).