(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid

C18H24ClN3O7S — CID 170253081

About (2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid

(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid (PubChem CID 170253081) has the molecular formula C18H24ClN3O7S and a molecular weight of 461.92 g/mol. Its IUPAC name is (2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid
• PubChem CID: 170253081
• Molecular Formula: C18H24ClN3O7S
• Molecular Weight: 461.92 g/mol
• Exact Mass: 461.10
• IUPAC Name: (2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid
• SMILES: CC(C)COC(=O)C1(O/N=C(\C(=O)O)c2nc(NC(=O)OC(C)(C)C)sc2Cl)CC1
• InChI: InChI=1S/C18H24ClN3O7S/c1-9(2)8-27-14(25)18(6-7-18)29-22-11(13(23)24)10-12(19)30-15(20-10)21-16(26)28-17(3,4)5/h9H,6-8H2,1-5H3,(H,23,24)(H,20,21,26)/b22-11-
• InChIKey: MCLIPGYNHDDKCP-JJFYIABZSA-N
• XLogP: 3.68
• TPSA: 136.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.92
LogP ≤ 5	3.68
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 (2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid?

The IUPAC name of (2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid (CID 170253081) is (2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid.

What is the SMILES notation for (2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid?

The canonical SMILES for (2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid is CC(C)COC(=O)C1(O/N=C(\C(=O)O)c2nc(NC(=O)OC(C)(C)C)sc2Cl)CC1.

What is the InChIKey of (2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid?

The InChIKey is MCLIPGYNHDDKCP-JJFYIABZSA-N. The full InChI is InChI=1S/C18H24ClN3O7S/c1-9(2)8-27-14(25)18(6-7-18)29-22-11(13(23)24)10-12(19)30-15(20-10)21-16(26)28-17(3,4)5/h9H,6-8H2,1-5H3,(H,23,24)(H,20,21,26)/b22-11-.

What are the key properties of (2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid?

(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid has a molecular weight of 461.92 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid is sourced from PubChem (CID 170253081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).