ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate

C22H26BrFN2O6S — CID 122508733

IUPACethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(Br)ccc2F)sc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26BrFN2O6S/c1-8-30-18(27)15-17(33-16(25-15)13-11-12(23)9-10-14(13)24)26(19(28)31-21(2,3)4)20(29)32-22(5,6)7/h9-11H,8H2,1-7H3
InChIKeyODFCHLLCZFNTFO-UHFFFAOYSA-N
MW545.43 g/mol
LogP6.57
Rot. Bonds4

About ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate

ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 122508733) has the molecular formula C22H26BrFN2O6S and a molecular weight of 545.43 g/mol. Its IUPAC name is ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID122508733
Molecular FormulaC22H26BrFN2O6S
Molecular Weight545.43 g/mol
Exact Mass544.07
IUPAC Nameethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(Br)ccc2F)sc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26BrFN2O6S/c1-8-30-18(27)15-17(33-16(25-15)13-11-12(23)9-10-14(13)24)26(19(28)31-21(2,3)4)20(29)32-22(5,6)7/h9-11H,8H2,1-7H3
InChIKeyODFCHLLCZFNTFO-UHFFFAOYSA-N
XLogP6.57
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.43
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 122508733) is ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2cc(Br)ccc2F)sc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is ODFCHLLCZFNTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrFN2O6S/c1-8-30-18(27)15-17(33-16(25-15)13-11-12(23)9-10-14(13)24)26(19(28)31-21(2,3)4)20(29)32-22(5,6)7/h9-11H,8H2,1-7H3.
What are the key properties of ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 545.43 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 122508733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).