7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(4-oxothiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H17N5O6S4 — CID 10793485

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(4-oxothiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(4-oxothiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10793485) has the molecular formula C23H17N5O6S4 and a molecular weight of 587.69 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(4-oxothiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(4-oxothiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10793485
• Molecular Formula: C23H17N5O6S4
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.01
• IUPAC Name: 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(4-oxothiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)O)=C(/C=C/Sc4cc(=O)c5ccccc5s4)CSC23)cs1
• InChI: InChI=1S/C23H17N5O6S4/c24-23-25-12(9-37-23)16(27-34)19(30)26-17-20(31)28-18(22(32)33)10(8-36-21(17)28)5-6-35-15-7-13(29)11-3-1-2-4-14(11)38-15/h1-7,9,17,21,34H,8H2,(H2,24,25)(H,26,30)(H,32,33)/b6-5+,27-16-
• InChIKey: JONTZGAIEODMDN-KDCCTKHMSA-N
• XLogP: 2.52
• TPSA: 175.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(4-oxothiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(4-oxothiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10793485) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(4-oxothiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(4-oxothiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(4-oxothiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)O)=C(/C=C/Sc4cc(=O)c5ccccc5s4)CSC23)cs1.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(4-oxothiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JONTZGAIEODMDN-KDCCTKHMSA-N. The full InChI is InChI=1S/C23H17N5O6S4/c24-23-25-12(9-37-23)16(27-34)19(30)26-17-20(31)28-18(22(32)33)10(8-36-21(17)28)5-6-35-15-7-13(29)11-3-1-2-4-14(11)38-15/h1-7,9,17,21,34H,8H2,(H2,24,25)(H,26,30)(H,32,33)/b6-5+,27-16-.

What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(4-oxothiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(4-oxothiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 587.69 g/mol, XLogP of 2.52, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-2-(4-oxothiochromen-2-yl)sulfanylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10793485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).