methyl 2-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(hydroxyamino)phenyl]acetate;propan-2-yl butanoate

C25H36N2O5S — CID 169263646

About methyl 2-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(hydroxyamino)phenyl]acetate;propan-2-yl butanoate

methyl 2-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(hydroxyamino)phenyl]acetate;propan-2-yl butanoate (PubChem CID 169263646) has the molecular formula C25H36N2O5S and a molecular weight of 476.64 g/mol. Its IUPAC name is methyl 2-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(hydroxyamino)phenyl]acetate;propan-2-yl butanoate.

Molecular Properties

• Compound Name: methyl 2-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(hydroxyamino)phenyl]acetate;propan-2-yl butanoate
• PubChem CID: 169263646
• Molecular Formula: C25H36N2O5S
• Molecular Weight: 476.64 g/mol
• Exact Mass: 476.23
• IUPAC Name: methyl 2-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(hydroxyamino)phenyl]acetate;propan-2-yl butanoate
• SMILES: CCCC(=O)OC(C)C.COC(=O)Cc1ccc(-c2cnc(C3CCCCC3)s2)c(NO)c1
• InChI: InChI=1S/C18H22N2O3S.C7H14O2/c1-23-17(21)10-12-7-8-14(15(9-12)20-22)16-11-19-18(24-16)13-5-3-2-4-6-13;1-4-5-7(8)9-6(2)3/h7-9,11,13,20,22H,2-6,10H2,1H3;6H,4-5H2,1-3H3
• InChIKey: JJGBIBQQBURWEM-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.64
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(hydroxyamino)phenyl]acetate;propan-2-yl butanoate?

The IUPAC name of methyl 2-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(hydroxyamino)phenyl]acetate;propan-2-yl butanoate (CID 169263646) is methyl 2-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(hydroxyamino)phenyl]acetate;propan-2-yl butanoate.

What is the SMILES notation for methyl 2-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(hydroxyamino)phenyl]acetate;propan-2-yl butanoate?

The canonical SMILES for methyl 2-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(hydroxyamino)phenyl]acetate;propan-2-yl butanoate is CCCC(=O)OC(C)C.COC(=O)Cc1ccc(-c2cnc(C3CCCCC3)s2)c(NO)c1.

What is the InChIKey of methyl 2-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(hydroxyamino)phenyl]acetate;propan-2-yl butanoate?

The InChIKey is JJGBIBQQBURWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S.C7H14O2/c1-23-17(21)10-12-7-8-14(15(9-12)20-22)16-11-19-18(24-16)13-5-3-2-4-6-13;1-4-5-7(8)9-6(2)3/h7-9,11,13,20,22H,2-6,10H2,1H3;6H,4-5H2,1-3H3.

What are the key properties of methyl 2-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(hydroxyamino)phenyl]acetate;propan-2-yl butanoate?

methyl 2-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(hydroxyamino)phenyl]acetate;propan-2-yl butanoate has a molecular weight of 476.64 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-(2-cyclohexyl-1,3-thiazol-5-yl)-3-(hydroxyamino)phenyl]acetate;propan-2-yl butanoate is sourced from PubChem (CID 169263646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).