methyl (2S)-4-[[2-[[(2E)-2-(4-cyclopropylsulfanylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate

C26H33N5O5S2 — CID 143392516

About methyl (2S)-4-[[2-[[(2E)-2-(4-cyclopropylsulfanylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate

methyl (2S)-4-[[2-[[(2E)-2-(4-cyclopropylsulfanylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 143392516) has the molecular formula C26H33N5O5S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is methyl (2S)-4-[[2-[[(2E)-2-(4-cyclopropylsulfanylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-4-[[2-[[(2E)-2-(4-cyclopropylsulfanylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 143392516
• Molecular Formula: C26H33N5O5S2
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.19
• IUPAC Name: methyl (2S)-4-[[2-[[(2E)-2-(4-cyclopropylsulfanylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(Cc2cnc(NC(=O)/C(=N/O[C@@H]3CCOC3)c3ccc(SC4CC4)cc3)s2)C[C@@H]1C
• InChI: InChI=1S/C26H33N5O5S2/c1-17-14-30(10-11-31(17)26(33)34-2)15-22-13-27-25(38-22)28-24(32)23(29-36-19-9-12-35-16-19)18-3-5-20(6-4-18)37-21-7-8-21/h3-6,13,17,19,21H,7-12,14-16H2,1-2H3,(H,27,28,32)/b29-23+/t17-,19+/m0/s1
• InChIKey: FEHLBHQLPHCBPM-TXVZTXMHSA-N
• XLogP: 3.82
• TPSA: 105.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
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 methyl (2S)-4-[[2-[[(2E)-2-(4-cyclopropylsulfanylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of methyl (2S)-4-[[2-[[(2E)-2-(4-cyclopropylsulfanylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate (CID 143392516) is methyl (2S)-4-[[2-[[(2E)-2-(4-cyclopropylsulfanylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for methyl (2S)-4-[[2-[[(2E)-2-(4-cyclopropylsulfanylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for methyl (2S)-4-[[2-[[(2E)-2-(4-cyclopropylsulfanylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate is COC(=O)N1CCN(Cc2cnc(NC(=O)/C(=N/O[C@@H]3CCOC3)c3ccc(SC4CC4)cc3)s2)C[C@@H]1C.

What is the InChIKey of methyl (2S)-4-[[2-[[(2E)-2-(4-cyclopropylsulfanylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate?

The InChIKey is FEHLBHQLPHCBPM-TXVZTXMHSA-N. The full InChI is InChI=1S/C26H33N5O5S2/c1-17-14-30(10-11-31(17)26(33)34-2)15-22-13-27-25(38-22)28-24(32)23(29-36-19-9-12-35-16-19)18-3-5-20(6-4-18)37-21-7-8-21/h3-6,13,17,19,21H,7-12,14-16H2,1-2H3,(H,27,28,32)/b29-23+/t17-,19+/m0/s1.

What are the key properties of methyl (2S)-4-[[2-[[(2E)-2-(4-cyclopropylsulfanylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate?

methyl (2S)-4-[[2-[[(2E)-2-(4-cyclopropylsulfanylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 559.71 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-[[2-[[(2E)-2-(4-cyclopropylsulfanylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 143392516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).