1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxycyclobutane-1-carboxylic acid

C17H19N7O8S2 — CID 172942968

About 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxycyclobutane-1-carboxylic acid

1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxycyclobutane-1-carboxylic acid (PubChem CID 172942968) has the molecular formula C17H19N7O8S2 and a molecular weight of 513.51 g/mol. Its IUPAC name is 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxycyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxycyclobutane-1-carboxylic acid
• PubChem CID: 172942968
• Molecular Formula: C17H19N7O8S2
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.07
• IUPAC Name: 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxycyclobutane-1-carboxylic acid
• SMILES: Nc1nc(/C(=N/OC2(C(=O)O)CCC2)C(=O)C[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2cncn2)cs1
• InChI: InChI=1S/C17H19N7O8S2/c18-16-21-10(6-33-16)13(22-32-17(15(27)28)2-1-3-17)12(25)4-9-11(5-23-8-19-7-20-23)24(14(9)26)34(29,30)31/h6-9,11H,1-5H2,(H2,18,21)(H,27,28)(H,29,30,31)/b22-13-/t9-,11+/m0/s1
• InChIKey: VOOTUDWCYCPTAO-MSIWHPBPSA-N
• XLogP: -0.67
• TPSA: 220.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxycyclobutane-1-carboxylic acid?

The IUPAC name of 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxycyclobutane-1-carboxylic acid (CID 172942968) is 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxycyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxycyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxycyclobutane-1-carboxylic acid is Nc1nc(/C(=N/OC2(C(=O)O)CCC2)C(=O)C[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2cncn2)cs1.

What is the InChIKey of 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxycyclobutane-1-carboxylic acid?

The InChIKey is VOOTUDWCYCPTAO-MSIWHPBPSA-N. The full InChI is InChI=1S/C17H19N7O8S2/c18-16-21-10(6-33-16)13(22-32-17(15(27)28)2-1-3-17)12(25)4-9-11(5-23-8-19-7-20-23)24(14(9)26)34(29,30)31/h6-9,11H,1-5H2,(H2,18,21)(H,27,28)(H,29,30,31)/b22-13-/t9-,11+/m0/s1.

What are the key properties of 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxycyclobutane-1-carboxylic acid?

1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxycyclobutane-1-carboxylic acid has a molecular weight of 513.51 g/mol, XLogP of -0.67, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 172942968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).