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

C23H27N3O7S — CID 124638090

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

(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-phenylmethoxycarbonylcyclopentyl)oxyiminoacetic acid (PubChem CID 124638090) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is (2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-phenylmethoxycarbonylcyclopentyl)oxyiminoacetic acid.

Molecular Properties

• Compound Name: (2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-phenylmethoxycarbonylcyclopentyl)oxyiminoacetic acid
• PubChem CID: 124638090
• Molecular Formula: C23H27N3O7S
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.16
• IUPAC Name: (2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-phenylmethoxycarbonylcyclopentyl)oxyiminoacetic acid
• SMILES: CC(C)(C)OC(=O)Nc1nc(/C(=N\OC2(C(=O)OCc3ccccc3)CCCC2)C(=O)O)cs1
• InChI: InChI=1S/C23H27N3O7S/c1-22(2,3)32-21(30)25-20-24-16(14-34-20)17(18(27)28)26-33-23(11-7-8-12-23)19(29)31-13-15-9-5-4-6-10-15/h4-6,9-10,14H,7-8,11-13H2,1-3H3,(H,27,28)(H,24,25,30)/b26-17+
• InChIKey: YKPCUIJGAIPKFP-YZSQISJMSA-N
• XLogP: 4.35
• TPSA: 136.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-phenylmethoxycarbonylcyclopentyl)oxyiminoacetic acid (CID 124638090) is (2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-phenylmethoxycarbonylcyclopentyl)oxyiminoacetic acid.

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

The canonical SMILES for (2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-phenylmethoxycarbonylcyclopentyl)oxyiminoacetic acid is CC(C)(C)OC(=O)Nc1nc(/C(=N\OC2(C(=O)OCc3ccccc3)CCCC2)C(=O)O)cs1.

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

The InChIKey is YKPCUIJGAIPKFP-YZSQISJMSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-22(2,3)32-21(30)25-20-24-16(14-34-20)17(18(27)28)26-33-23(11-7-8-12-23)19(29)31-13-15-9-5-4-6-10-15/h4-6,9-10,14H,7-8,11-13H2,1-3H3,(H,27,28)(H,24,25,30)/b26-17+.

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

(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-phenylmethoxycarbonylcyclopentyl)oxyiminoacetic acid has a molecular weight of 489.55 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-phenylmethoxycarbonylcyclopentyl)oxyiminoacetic acid is sourced from PubChem (CID 124638090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).