6-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-5-ethyl-2-methylheptan-3-one

C18H22ClFN2OS — CID 90704450

IUPAC6-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-5-ethyl-2-methylheptan-3-one
SMILESCCC(CC(=O)C(C)C)C(C)c1sc(-c2cncc(F)c2)nc1Cl
InChIInChI=1S/C18H22ClFN2OS/c1-5-12(7-15(23)10(2)3)11(4)16-17(19)22-18(24-16)13-6-14(20)9-21-8-13/h6,8-12H,5,7H2,1-4H3
InChIKeyXGPXYFSIIWQZQR-UHFFFAOYSA-N
MW368.91 g/mol
LogP5.74
Rot. Bonds7

About 6-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-5-ethyl-2-methylheptan-3-one

6-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-5-ethyl-2-methylheptan-3-one (PubChem CID 90704450) has the molecular formula C18H22ClFN2OS and a molecular weight of 368.91 g/mol. Its IUPAC name is 6-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-5-ethyl-2-methylheptan-3-one.

Molecular Properties

Compound Name6-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-5-ethyl-2-methylheptan-3-one
PubChem CID90704450
Molecular FormulaC18H22ClFN2OS
Molecular Weight368.91 g/mol
Exact Mass368.11
IUPAC Name6-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-5-ethyl-2-methylheptan-3-one
SMILESCCC(CC(=O)C(C)C)C(C)c1sc(-c2cncc(F)c2)nc1Cl
InChIInChI=1S/C18H22ClFN2OS/c1-5-12(7-15(23)10(2)3)11(4)16-17(19)22-18(24-16)13-6-14(20)9-21-8-13/h6,8-12H,5,7H2,1-4H3
InChIKeyXGPXYFSIIWQZQR-UHFFFAOYSA-N
XLogP5.74
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.91
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-5-ethyl-2-methylheptan-3-one?
The IUPAC name of 6-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-5-ethyl-2-methylheptan-3-one (CID 90704450) is 6-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-5-ethyl-2-methylheptan-3-one.
What is the SMILES notation for 6-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-5-ethyl-2-methylheptan-3-one?
The canonical SMILES for 6-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-5-ethyl-2-methylheptan-3-one is CCC(CC(=O)C(C)C)C(C)c1sc(-c2cncc(F)c2)nc1Cl.
What is the InChIKey of 6-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-5-ethyl-2-methylheptan-3-one?
The InChIKey is XGPXYFSIIWQZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2OS/c1-5-12(7-15(23)10(2)3)11(4)16-17(19)22-18(24-16)13-6-14(20)9-21-8-13/h6,8-12H,5,7H2,1-4H3.
What are the key properties of 6-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-5-ethyl-2-methylheptan-3-one?
6-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-5-ethyl-2-methylheptan-3-one has a molecular weight of 368.91 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-5-ethyl-2-methylheptan-3-one is sourced from PubChem (CID 90704450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).