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

C22H28FIN2O5S — CID 155592244

IUPACmethyl 5-[3-(2-fluoro-4-iodophenoxy)-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(C)C(=O)OC(C)(C)C)sc1CC(C)(C)COc1ccc(I)cc1F
InChIInChI=1S/C22H28FIN2O5S/c1-21(2,3)31-20(28)26(6)19-25-17(18(27)29-7)16(32-19)11-22(4,5)12-30-15-9-8-13(24)10-14(15)23/h8-10H,11-12H2,1-7H3
InChIKeyQRJOQFLTRFMTPG-UHFFFAOYSA-N
MW578.44 g/mol
LogP5.69
Rot. Bonds7

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

methyl 5-[3-(2-fluoro-4-iodophenoxy)-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155592244) has the molecular formula C22H28FIN2O5S and a molecular weight of 578.44 g/mol. Its IUPAC name is methyl 5-[3-(2-fluoro-4-iodophenoxy)-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(2-fluoro-4-iodophenoxy)-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID155592244
Molecular FormulaC22H28FIN2O5S
Molecular Weight578.44 g/mol
Exact Mass578.07
IUPAC Namemethyl 5-[3-(2-fluoro-4-iodophenoxy)-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(C)C(=O)OC(C)(C)C)sc1CC(C)(C)COc1ccc(I)cc1F
InChIInChI=1S/C22H28FIN2O5S/c1-21(2,3)31-20(28)26(6)19-25-17(18(27)29-7)16(32-19)11-22(4,5)12-30-15-9-8-13(24)10-14(15)23/h8-10H,11-12H2,1-7H3
InChIKeyQRJOQFLTRFMTPG-UHFFFAOYSA-N
XLogP5.69
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.44
LogP ≤ 55.69
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-[3-(2-fluoro-4-iodophenoxy)-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[3-(2-fluoro-4-iodophenoxy)-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate (CID 155592244) is methyl 5-[3-(2-fluoro-4-iodophenoxy)-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[3-(2-fluoro-4-iodophenoxy)-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[3-(2-fluoro-4-iodophenoxy)-2,2-dimethylpropyl]-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)sc1CC(C)(C)COc1ccc(I)cc1F.
What is the InChIKey of methyl 5-[3-(2-fluoro-4-iodophenoxy)-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is QRJOQFLTRFMTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FIN2O5S/c1-21(2,3)31-20(28)26(6)19-25-17(18(27)29-7)16(32-19)11-22(4,5)12-30-15-9-8-13(24)10-14(15)23/h8-10H,11-12H2,1-7H3.
What are the key properties of methyl 5-[3-(2-fluoro-4-iodophenoxy)-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate?
methyl 5-[3-(2-fluoro-4-iodophenoxy)-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 578.44 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(2-fluoro-4-iodophenoxy)-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).