1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(fluoromethyl)-4-oxo-1-(tetrazol-1-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid

C16H18FN9O5S — CID 88622507

About 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(fluoromethyl)-4-oxo-1-(tetrazol-1-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid

1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(fluoromethyl)-4-oxo-1-(tetrazol-1-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid (PubChem CID 88622507) has the molecular formula C16H18FN9O5S and a molecular weight of 467.44 g/mol. Its IUPAC name is 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(fluoromethyl)-4-oxo-1-(tetrazol-1-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(fluoromethyl)-4-oxo-1-(tetrazol-1-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid
• PubChem CID: 88622507
• Molecular Formula: C16H18FN9O5S
• Molecular Weight: 467.44 g/mol
• Exact Mass: 467.11
• IUPAC Name: 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(fluoromethyl)-4-oxo-1-(tetrazol-1-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid
• SMILES: Nc1nc(C(=NOC2(C(=O)O)CCCC2)C(=O)NC2C(=O)N(n3cnnn3)C2CF)cs1
• InChI: InChI=1S/C16H18FN9O5S/c17-5-9-11(13(28)26(9)25-7-19-23-24-25)21-12(27)10(8-6-32-15(18)20-8)22-31-16(14(29)30)3-1-2-4-16/h6-7,9,11H,1-5H2,(H2,18,20)(H,21,27)(H,29,30)
• InChIKey: AVJTWDOGYYCVFR-UHFFFAOYSA-N
• XLogP: -1.17
• TPSA: 190.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(fluoromethyl)-4-oxo-1-(tetrazol-1-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid?

The IUPAC name of 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(fluoromethyl)-4-oxo-1-(tetrazol-1-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid (CID 88622507) is 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(fluoromethyl)-4-oxo-1-(tetrazol-1-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid.

What is the SMILES notation for 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(fluoromethyl)-4-oxo-1-(tetrazol-1-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid?

The canonical SMILES for 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(fluoromethyl)-4-oxo-1-(tetrazol-1-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid is Nc1nc(C(=NOC2(C(=O)O)CCCC2)C(=O)NC2C(=O)N(n3cnnn3)C2CF)cs1.

What is the InChIKey of 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(fluoromethyl)-4-oxo-1-(tetrazol-1-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid?

The InChIKey is AVJTWDOGYYCVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN9O5S/c17-5-9-11(13(28)26(9)25-7-19-23-24-25)21-12(27)10(8-6-32-15(18)20-8)22-31-16(14(29)30)3-1-2-4-16/h6-7,9,11H,1-5H2,(H2,18,20)(H,21,27)(H,29,30).

What are the key properties of 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(fluoromethyl)-4-oxo-1-(tetrazol-1-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid?

1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(fluoromethyl)-4-oxo-1-(tetrazol-1-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid has a molecular weight of 467.44 g/mol, XLogP of -1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(fluoromethyl)-4-oxo-1-(tetrazol-1-yl)azetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 88622507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).