methyl 5-[[1-[(2-fluoro-4-iodophenoxy)methyl]cyclopropyl]methyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate

C22H26FIN2O5S — CID 155592827

IUPACmethyl 5-[[1-[(2-fluoro-4-iodophenoxy)methyl]cyclopropyl]methyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(C)C(=O)OC(C)(C)C)sc1CC1(COc2ccc(I)cc2F)CC1
InChIInChI=1S/C22H26FIN2O5S/c1-21(2,3)31-20(28)26(4)19-25-17(18(27)29-5)16(32-19)11-22(8-9-22)12-30-15-7-6-13(24)10-14(15)23/h6-7,10H,8-9,11-12H2,1-5H3
InChIKeyXEHOJFBQVJVHIF-UHFFFAOYSA-N
MW576.43 g/mol
LogP5.45
Rot. Bonds7

About methyl 5-[[1-[(2-fluoro-4-iodophenoxy)methyl]cyclopropyl]methyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate

methyl 5-[[1-[(2-fluoro-4-iodophenoxy)methyl]cyclopropyl]methyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155592827) has the molecular formula C22H26FIN2O5S and a molecular weight of 576.43 g/mol. Its IUPAC name is methyl 5-[[1-[(2-fluoro-4-iodophenoxy)methyl]cyclopropyl]methyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-[(2-fluoro-4-iodophenoxy)methyl]cyclopropyl]methyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID155592827
Molecular FormulaC22H26FIN2O5S
Molecular Weight576.43 g/mol
Exact Mass576.06
IUPAC Namemethyl 5-[[1-[(2-fluoro-4-iodophenoxy)methyl]cyclopropyl]methyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(C)C(=O)OC(C)(C)C)sc1CC1(COc2ccc(I)cc2F)CC1
InChIInChI=1S/C22H26FIN2O5S/c1-21(2,3)31-20(28)26(4)19-25-17(18(27)29-5)16(32-19)11-22(8-9-22)12-30-15-7-6-13(24)10-14(15)23/h6-7,10H,8-9,11-12H2,1-5H3
InChIKeyXEHOJFBQVJVHIF-UHFFFAOYSA-N
XLogP5.45
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.43
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[(2-fluoro-4-iodophenoxy)methyl]cyclopropyl]methyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[[1-[(2-fluoro-4-iodophenoxy)methyl]cyclopropyl]methyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate (CID 155592827) is methyl 5-[[1-[(2-fluoro-4-iodophenoxy)methyl]cyclopropyl]methyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[1-[(2-fluoro-4-iodophenoxy)methyl]cyclopropyl]methyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[[1-[(2-fluoro-4-iodophenoxy)methyl]cyclopropyl]methyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N(C)C(=O)OC(C)(C)C)sc1CC1(COc2ccc(I)cc2F)CC1.
What is the InChIKey of methyl 5-[[1-[(2-fluoro-4-iodophenoxy)methyl]cyclopropyl]methyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is XEHOJFBQVJVHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FIN2O5S/c1-21(2,3)31-20(28)26(4)19-25-17(18(27)29-5)16(32-19)11-22(8-9-22)12-30-15-7-6-13(24)10-14(15)23/h6-7,10H,8-9,11-12H2,1-5H3.
What are the key properties of methyl 5-[[1-[(2-fluoro-4-iodophenoxy)methyl]cyclopropyl]methyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
methyl 5-[[1-[(2-fluoro-4-iodophenoxy)methyl]cyclopropyl]methyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 576.43 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[(2-fluoro-4-iodophenoxy)methyl]cyclopropyl]methyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).