tert-butyl 4-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-ethylpentanoate

C19H24ClFN2O2S — CID 90788545

IUPACtert-butyl 4-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-ethylpentanoate
SMILESCCC(CC(=O)OC(C)(C)C)C(C)c1sc(-c2cncc(F)c2)nc1Cl
InChIInChI=1S/C19H24ClFN2O2S/c1-6-12(8-15(24)25-19(3,4)5)11(2)16-17(20)23-18(26-16)13-7-14(21)10-22-9-13/h7,9-12H,6,8H2,1-5H3
InChIKeyIBHSXBYKCUDCFC-UHFFFAOYSA-N
MW398.93 g/mol
LogP5.86
Rot. Bonds6

About tert-butyl 4-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-ethylpentanoate

tert-butyl 4-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-ethylpentanoate (PubChem CID 90788545) has the molecular formula C19H24ClFN2O2S and a molecular weight of 398.93 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-ethylpentanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-ethylpentanoate
PubChem CID90788545
Molecular FormulaC19H24ClFN2O2S
Molecular Weight398.93 g/mol
Exact Mass398.12
IUPAC Nametert-butyl 4-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-ethylpentanoate
SMILESCCC(CC(=O)OC(C)(C)C)C(C)c1sc(-c2cncc(F)c2)nc1Cl
InChIInChI=1S/C19H24ClFN2O2S/c1-6-12(8-15(24)25-19(3,4)5)11(2)16-17(20)23-18(26-16)13-7-14(21)10-22-9-13/h7,9-12H,6,8H2,1-5H3
InChIKeyIBHSXBYKCUDCFC-UHFFFAOYSA-N
XLogP5.86
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-ethylpentanoate?
The IUPAC name of tert-butyl 4-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-ethylpentanoate (CID 90788545) is tert-butyl 4-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-ethylpentanoate.
What is the SMILES notation for tert-butyl 4-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-ethylpentanoate?
The canonical SMILES for tert-butyl 4-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-ethylpentanoate is CCC(CC(=O)OC(C)(C)C)C(C)c1sc(-c2cncc(F)c2)nc1Cl.
What is the InChIKey of tert-butyl 4-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-ethylpentanoate?
The InChIKey is IBHSXBYKCUDCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN2O2S/c1-6-12(8-15(24)25-19(3,4)5)11(2)16-17(20)23-18(26-16)13-7-14(21)10-22-9-13/h7,9-12H,6,8H2,1-5H3.
What are the key properties of tert-butyl 4-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-ethylpentanoate?
tert-butyl 4-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-ethylpentanoate has a molecular weight of 398.93 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-3-ethylpentanoate is sourced from PubChem (CID 90788545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).