2-[[4-[2-[2-(dimethylcarbamoyl)-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C24H25FN2O4S2 — CID 59758988

IUPAC2-[[4-[2-[2-(dimethylcarbamoyl)-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCN(C)C(=O)c1cc(-c2ccc(F)cc2)ccc1OCCc1csc(SC(C)(C)C(=O)O)n1
InChIInChI=1S/C24H25FN2O4S2/c1-24(2,22(29)30)33-23-26-18(14-32-23)11-12-31-20-10-7-16(13-19(20)21(28)27(3)4)15-5-8-17(25)9-6-15/h5-10,13-14H,11-12H2,1-4H3,(H,29,30)
InChIKeyVDFRYWNLGPMTCH-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.23
Rot. Bonds9

About 2-[[4-[2-[2-(dimethylcarbamoyl)-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[2-(dimethylcarbamoyl)-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59758988) has the molecular formula C24H25FN2O4S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[[4-[2-[2-(dimethylcarbamoyl)-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[2-(dimethylcarbamoyl)-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59758988
Molecular FormulaC24H25FN2O4S2
Molecular Weight488.61 g/mol
Exact Mass488.12
IUPAC Name2-[[4-[2-[2-(dimethylcarbamoyl)-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCN(C)C(=O)c1cc(-c2ccc(F)cc2)ccc1OCCc1csc(SC(C)(C)C(=O)O)n1
InChIInChI=1S/C24H25FN2O4S2/c1-24(2,22(29)30)33-23-26-18(14-32-23)11-12-31-20-10-7-16(13-19(20)21(28)27(3)4)15-5-8-17(25)9-6-15/h5-10,13-14H,11-12H2,1-4H3,(H,29,30)
InChIKeyVDFRYWNLGPMTCH-UHFFFAOYSA-N
XLogP5.23
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[2-(dimethylcarbamoyl)-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[2-(dimethylcarbamoyl)-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59758988) is 2-[[4-[2-[2-(dimethylcarbamoyl)-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[2-(dimethylcarbamoyl)-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[2-(dimethylcarbamoyl)-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CN(C)C(=O)c1cc(-c2ccc(F)cc2)ccc1OCCc1csc(SC(C)(C)C(=O)O)n1.
What is the InChIKey of 2-[[4-[2-[2-(dimethylcarbamoyl)-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is VDFRYWNLGPMTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4S2/c1-24(2,22(29)30)33-23-26-18(14-32-23)11-12-31-20-10-7-16(13-19(20)21(28)27(3)4)15-5-8-17(25)9-6-15/h5-10,13-14H,11-12H2,1-4H3,(H,29,30).
What are the key properties of 2-[[4-[2-[2-(dimethylcarbamoyl)-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[2-(dimethylcarbamoyl)-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 488.61 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[2-(dimethylcarbamoyl)-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59758988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).