2-[[4-[2-[[3-cyano-5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C21H18FN3O3S2 — CID 59759330

IUPAC2-[[4-[2-[[3-cyano-5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCOc2ncc(-c3ccc(F)cc3)cc2C#N)cs1)C(=O)O
InChIInChI=1S/C21H18FN3O3S2/c1-21(2,19(26)27)30-20-25-17(12-29-20)7-8-28-18-14(10-23)9-15(11-24-18)13-3-5-16(22)6-4-13/h3-6,9,11-12H,7-8H2,1-2H3,(H,26,27)
InChIKeyOJMAESBCITUWQC-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.79
Rot. Bonds8

About 2-[[4-[2-[[3-cyano-5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[[3-cyano-5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759330) has the molecular formula C21H18FN3O3S2 and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[[4-[2-[[3-cyano-5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[3-cyano-5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59759330
Molecular FormulaC21H18FN3O3S2
Molecular Weight443.53 g/mol
Exact Mass443.08
IUPAC Name2-[[4-[2-[[3-cyano-5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCOc2ncc(-c3ccc(F)cc3)cc2C#N)cs1)C(=O)O
InChIInChI=1S/C21H18FN3O3S2/c1-21(2,19(26)27)30-20-25-17(12-29-20)7-8-28-18-14(10-23)9-15(11-24-18)13-3-5-16(22)6-4-13/h3-6,9,11-12H,7-8H2,1-2H3,(H,26,27)
InChIKeyOJMAESBCITUWQC-UHFFFAOYSA-N
XLogP4.79
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[3-cyano-5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[[3-cyano-5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759330) is 2-[[4-[2-[[3-cyano-5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[[3-cyano-5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[[3-cyano-5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc(CCOc2ncc(-c3ccc(F)cc3)cc2C#N)cs1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[[3-cyano-5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is OJMAESBCITUWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S2/c1-21(2,19(26)27)30-20-25-17(12-29-20)7-8-28-18-14(10-23)9-15(11-24-18)13-3-5-16(22)6-4-13/h3-6,9,11-12H,7-8H2,1-2H3,(H,26,27).
What are the key properties of 2-[[4-[2-[[3-cyano-5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[[3-cyano-5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 443.53 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[3-cyano-5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).