ethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate

C15H21FN2O4S — CID 142621130

IUPACethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CNC(=O)OC(C)(C)C)sc1C1(F)CC1
InChIInChI=1S/C15H21FN2O4S/c1-5-21-12(19)10-11(15(16)6-7-15)23-9(18-10)8-17-13(20)22-14(2,3)4/h5-8H2,1-4H3,(H,17,20)
InChIKeyACJIVZOCVIYACZ-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.30
Rot. Bonds5

About ethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate

ethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 142621130) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID142621130
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Nameethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CNC(=O)OC(C)(C)C)sc1C1(F)CC1
InChIInChI=1S/C15H21FN2O4S/c1-5-21-12(19)10-11(15(16)6-7-15)23-9(18-10)8-17-13(20)22-14(2,3)4/h5-8H2,1-4H3,(H,17,20)
InChIKeyACJIVZOCVIYACZ-UHFFFAOYSA-N
XLogP3.30
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate (CID 142621130) is ethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(CNC(=O)OC(C)(C)C)sc1C1(F)CC1.
What is the InChIKey of ethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ACJIVZOCVIYACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-5-21-12(19)10-11(15(16)6-7-15)23-9(18-10)8-17-13(20)22-14(2,3)4/h5-8H2,1-4H3,(H,17,20).
What are the key properties of ethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 142621130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).