1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4,5-bis(aminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid

C18H23N9O8S2 — CID 172947139

About 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4,5-bis(aminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid

1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4,5-bis(aminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid (PubChem CID 172947139) has the molecular formula C18H23N9O8S2 and a molecular weight of 557.57 g/mol. Its IUPAC name is 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4,5-bis(aminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4,5-bis(aminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid
• PubChem CID: 172947139
• Molecular Formula: C18H23N9O8S2
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.11
• IUPAC Name: 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4,5-bis(aminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid
• SMILES: NCc1nn(C[C@@H]2[C@H](CC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)nc1CN
• InChI: InChI=1S/C18H23N9O8S2/c19-4-9-10(5-20)24-26(23-9)6-12-8(15(29)27(12)37(32,33)34)3-13(28)14(11-7-36-17(21)22-11)25-35-18(1-2-18)16(30)31/h7-8,12H,1-6,19-20H2,(H2,21,22)(H,30,31)(H,32,33,34)/b25-14-/t8-,12+/m0/s1
• InChIKey: PKBSTFRXLSLZBH-DUDHHPNISA-N
• XLogP: -2.14
• TPSA: 272.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4,5-bis(aminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid?

The IUPAC name of 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4,5-bis(aminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid (CID 172947139) is 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4,5-bis(aminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4,5-bis(aminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4,5-bis(aminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid is NCc1nn(C[C@@H]2[C@H](CC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)nc1CN.

What is the InChIKey of 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4,5-bis(aminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid?

The InChIKey is PKBSTFRXLSLZBH-DUDHHPNISA-N. The full InChI is InChI=1S/C18H23N9O8S2/c19-4-9-10(5-20)24-26(23-9)6-12-8(15(29)27(12)37(32,33)34)3-13(28)14(11-7-36-17(21)22-11)25-35-18(1-2-18)16(30)31/h7-8,12H,1-6,19-20H2,(H2,21,22)(H,30,31)(H,32,33,34)/b25-14-/t8-,12+/m0/s1.

What are the key properties of 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4,5-bis(aminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid?

1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4,5-bis(aminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid has a molecular weight of 557.57 g/mol, XLogP of -2.14, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-[[4,5-bis(aminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 172947139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).