(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid

C23H27N3O8S — CID 89252693

About (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid

(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid (PubChem CID 89252693) has the molecular formula C23H27N3O8S and a molecular weight of 505.55 g/mol. Its IUPAC name is (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid
• PubChem CID: 89252693
• Molecular Formula: C23H27N3O8S
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.15
• IUPAC Name: (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid
• SMILES: CC(C)(C)OC(=O)Nc1nc(/C(=N/OC2(C(=O)OCc3ccccc3)CCOCC2)C(=O)O)cs1
• InChI: InChI=1S/C23H27N3O8S/c1-22(2,3)33-21(30)25-20-24-16(14-35-20)17(18(27)28)26-34-23(9-11-31-12-10-23)19(29)32-13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,27,28)(H,24,25,30)/b26-17-
• InChIKey: ULMLAIXGWRLCKG-ONUIUJJFSA-N
• XLogP: 3.59
• TPSA: 145.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid?

The IUPAC name of (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid (CID 89252693) is (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid.

What is the SMILES notation for (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid?

The canonical SMILES for (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid is CC(C)(C)OC(=O)Nc1nc(/C(=N/OC2(C(=O)OCc3ccccc3)CCOCC2)C(=O)O)cs1.

What is the InChIKey of (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid?

The InChIKey is ULMLAIXGWRLCKG-ONUIUJJFSA-N. The full InChI is InChI=1S/C23H27N3O8S/c1-22(2,3)33-21(30)25-20-24-16(14-35-20)17(18(27)28)26-34-23(9-11-31-12-10-23)19(29)32-13-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,27,28)(H,24,25,30)/b26-17-.

What are the key properties of (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid?

(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid has a molecular weight of 505.55 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid is sourced from PubChem (CID 89252693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).