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

C22H21FN2O4S2 — CID 59759263

IUPAC2-[[4-[2-[2-carbamoyl-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(-c3ccc(F)cc3)cc2C(N)=O)cs1)C(=O)O
InChIInChI=1S/C22H21FN2O4S2/c1-22(2,20(27)28)31-21-25-16(12-30-21)9-10-29-18-8-5-14(11-17(18)19(24)26)13-3-6-15(23)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H2,24,26)(H,27,28)
InChIKeyDYVMCVMGJCYPDZ-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.62
Rot. Bonds9

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

2-[[4-[2-[2-carbamoyl-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759263) has the molecular formula C22H21FN2O4S2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 2-[[4-[2-[2-carbamoyl-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[2-carbamoyl-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59759263
Molecular FormulaC22H21FN2O4S2
Molecular Weight460.55 g/mol
Exact Mass460.09
IUPAC Name2-[[4-[2-[2-carbamoyl-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCOc2ccc(-c3ccc(F)cc3)cc2C(N)=O)cs1)C(=O)O
InChIInChI=1S/C22H21FN2O4S2/c1-22(2,20(27)28)31-21-25-16(12-30-21)9-10-29-18-8-5-14(11-17(18)19(24)26)13-3-6-15(23)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H2,24,26)(H,27,28)
InChIKeyDYVMCVMGJCYPDZ-UHFFFAOYSA-N
XLogP4.62
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[2-carbamoyl-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[2-carbamoyl-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759263) is 2-[[4-[2-[2-carbamoyl-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[2-carbamoyl-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[2-carbamoyl-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc(CCOc2ccc(-c3ccc(F)cc3)cc2C(N)=O)cs1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[2-carbamoyl-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is DYVMCVMGJCYPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S2/c1-22(2,20(27)28)31-21-25-16(12-30-21)9-10-29-18-8-5-14(11-17(18)19(24)26)13-3-6-15(23)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H2,24,26)(H,27,28).
What are the key properties of 2-[[4-[2-[2-carbamoyl-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[2-carbamoyl-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 460.55 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[2-carbamoyl-4-(4-fluorophenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).