1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

C17H21N9O8S2 — CID 139321730

About 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (PubChem CID 139321730) has the molecular formula C17H21N9O8S2 and a molecular weight of 543.54 g/mol. Its IUPAC name is 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• PubChem CID: 139321730
• Molecular Formula: C17H21N9O8S2
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.10
• IUPAC Name: 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• SMILES: CNCc1cnn(CC2C(NC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1
• InChI: InChI=1S/C17H21N9O8S2/c1-19-4-8-5-20-25(23-8)6-10-12(14(28)26(10)36(31,32)33)22-13(27)11(9-7-35-16(18)21-9)24-34-17(2-3-17)15(29)30/h5,7,10,12,19H,2-4,6H2,1H3,(H2,18,21)(H,22,27)(H,29,30)(H,31,32,33)/b24-11-
• InChIKey: GPAOHIDUCHGYJI-MYKKPKGFSA-N
• XLogP: -2.43
• TPSA: 244.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The IUPAC name of 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (CID 139321730) is 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is CNCc1cnn(CC2C(NC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1.

What is the InChIKey of 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The InChIKey is GPAOHIDUCHGYJI-MYKKPKGFSA-N. The full InChI is InChI=1S/C17H21N9O8S2/c1-19-4-8-5-20-25(23-8)6-10-12(14(28)26(10)36(31,32)33)22-13(27)11(9-7-35-16(18)21-9)24-34-17(2-3-17)15(29)30/h5,7,10,12,19H,2-4,6H2,1H3,(H2,18,21)(H,22,27)(H,29,30)(H,31,32,33)/b24-11-.

What are the key properties of 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid has a molecular weight of 543.54 g/mol, XLogP of -2.43, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 139321730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).