1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

C13H14FN5O8S2 — CID 171319129

About 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (PubChem CID 171319129) has the molecular formula C13H14FN5O8S2 and a molecular weight of 451.41 g/mol. Its IUPAC name is 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• PubChem CID: 171319129
• Molecular Formula: C13H14FN5O8S2
• Molecular Weight: 451.41 g/mol
• Exact Mass: 451.03
• IUPAC Name: 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• SMILES: Nc1nc(C(=NOC2(C(=O)O)CC2)C(=O)N[C@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CF)cs1
• InChI: InChI=1S/C13H14FN5O8S2/c14-3-6-8(10(21)19(6)29(24,25)26)17-9(20)7(5-4-28-12(15)16-5)18-27-13(1-2-13)11(22)23/h4,6,8H,1-3H2,(H2,15,16)(H,17,20)(H,22,23)(H,24,25,26)/t6-,8-/m1/s1
• InChIKey: VOGCYJSPKJJBEE-HTRCEHHLSA-N
• XLogP: -1.47
• TPSA: 201.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.41
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (CID 171319129) is 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is Nc1nc(C(=NOC2(C(=O)O)CC2)C(=O)N[C@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CF)cs1.

What is the InChIKey of 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The InChIKey is VOGCYJSPKJJBEE-HTRCEHHLSA-N. The full InChI is InChI=1S/C13H14FN5O8S2/c14-3-6-8(10(21)19(6)29(24,25)26)17-9(20)7(5-4-28-12(15)16-5)18-27-13(1-2-13)11(22)23/h4,6,8H,1-3H2,(H2,15,16)(H,17,20)(H,22,23)(H,24,25,26)/t6-,8-/m1/s1.

What are the key properties of 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid has a molecular weight of 451.41 g/mol, XLogP of -1.47, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3R)-2-(fluoromethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 171319129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).