2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(dimethylcarbamoylsulfanylmethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid

C14H18N6O9S3 — CID 10030550

About 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(dimethylcarbamoylsulfanylmethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid

2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(dimethylcarbamoylsulfanylmethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid (PubChem CID 10030550) has the molecular formula C14H18N6O9S3 and a molecular weight of 510.53 g/mol. Its IUPAC name is 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(dimethylcarbamoylsulfanylmethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(dimethylcarbamoylsulfanylmethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
• PubChem CID: 10030550
• Molecular Formula: C14H18N6O9S3
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.03
• IUPAC Name: 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(dimethylcarbamoylsulfanylmethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
• SMILES: CN(C)C(=O)SC[C@@H]1[C@H](NC(=O)/C(=N/OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C14H18N6O9S3/c1-19(2)14(25)31-5-7-10(12(24)20(7)32(26,27)28)17-11(23)9(18-29-3-8(21)22)6-4-30-13(15)16-6/h4,7,10H,3,5H2,1-2H3,(H2,15,16)(H,17,23)(H,21,22)(H,26,27,28)/b18-9+/t7-,10+/m1/s1
• InChIKey: QFTZZTAZSZDOCG-DLGCNILBSA-N
• XLogP: -1.56
• TPSA: 221.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(dimethylcarbamoylsulfanylmethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?

The IUPAC name of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(dimethylcarbamoylsulfanylmethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid (CID 10030550) is 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(dimethylcarbamoylsulfanylmethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid.

What is the SMILES notation for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(dimethylcarbamoylsulfanylmethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?

The canonical SMILES for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(dimethylcarbamoylsulfanylmethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid is CN(C)C(=O)SC[C@@H]1[C@H](NC(=O)/C(=N/OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(dimethylcarbamoylsulfanylmethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?

The InChIKey is QFTZZTAZSZDOCG-DLGCNILBSA-N. The full InChI is InChI=1S/C14H18N6O9S3/c1-19(2)14(25)31-5-7-10(12(24)20(7)32(26,27)28)17-11(23)9(18-29-3-8(21)22)6-4-30-13(15)16-6/h4,7,10H,3,5H2,1-2H3,(H2,15,16)(H,17,23)(H,21,22)(H,26,27,28)/b18-9+/t7-,10+/m1/s1.

What are the key properties of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(dimethylcarbamoylsulfanylmethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?

2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(dimethylcarbamoylsulfanylmethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid has a molecular weight of 510.53 g/mol, XLogP of -1.56, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(dimethylcarbamoylsulfanylmethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid is sourced from PubChem (CID 10030550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).