ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate

C19H23FN2O4S — CID 22120046

IUPACethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(Cc2ccc(F)cc2)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C19H23FN2O4S/c1-5-25-17(23)15-11-27-16(21-15)14(22-18(24)26-19(2,3)4)10-12-6-8-13(20)9-7-12/h6-9,11,14H,5,10H2,1-4H3,(H,22,24)
InChIKeyFWHMAUWYXUNETG-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.27
Rot. Bonds6

About ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate (PubChem CID 22120046) has the molecular formula C19H23FN2O4S and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
PubChem CID22120046
Molecular FormulaC19H23FN2O4S
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC Nameethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(Cc2ccc(F)cc2)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C19H23FN2O4S/c1-5-25-17(23)15-11-27-16(21-15)14(22-18(24)26-19(2,3)4)10-12-6-8-13(20)9-7-12/h6-9,11,14H,5,10H2,1-4H3,(H,22,24)
InChIKeyFWHMAUWYXUNETG-UHFFFAOYSA-N
XLogP4.27
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate (CID 22120046) is ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(Cc2ccc(F)cc2)NC(=O)OC(C)(C)C)n1.
What is the InChIKey of ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is FWHMAUWYXUNETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S/c1-5-25-17(23)15-11-27-16(21-15)14(22-18(24)26-19(2,3)4)10-12-6-8-13(20)9-7-12/h6-9,11,14H,5,10H2,1-4H3,(H,22,24).
What are the key properties of ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 22120046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).