4-[2-chloro-4-[2-(cyclopropylmethoxy)-1,3-thiazol-4-yl]-6-fluorophenoxy]butanoic acid

C17H17ClFNO4S — CID 121447063

IUPAC4-[2-chloro-4-[2-(cyclopropylmethoxy)-1,3-thiazol-4-yl]-6-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2csc(OCC3CC3)n2)cc1Cl
InChIInChI=1S/C17H17ClFNO4S/c18-12-6-11(7-13(19)16(12)23-5-1-2-15(21)22)14-9-25-17(20-14)24-8-10-3-4-10/h6-7,9-10H,1-5,8H2,(H,21,22)
InChIKeyFAQONYOJBQTOOY-UHFFFAOYSA-N
MW385.84 g/mol
LogP4.64
Rot. Bonds9

About 4-[2-chloro-4-[2-(cyclopropylmethoxy)-1,3-thiazol-4-yl]-6-fluorophenoxy]butanoic acid

4-[2-chloro-4-[2-(cyclopropylmethoxy)-1,3-thiazol-4-yl]-6-fluorophenoxy]butanoic acid (PubChem CID 121447063) has the molecular formula C17H17ClFNO4S and a molecular weight of 385.84 g/mol. Its IUPAC name is 4-[2-chloro-4-[2-(cyclopropylmethoxy)-1,3-thiazol-4-yl]-6-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-[2-(cyclopropylmethoxy)-1,3-thiazol-4-yl]-6-fluorophenoxy]butanoic acid
PubChem CID121447063
Molecular FormulaC17H17ClFNO4S
Molecular Weight385.84 g/mol
Exact Mass385.06
IUPAC Name4-[2-chloro-4-[2-(cyclopropylmethoxy)-1,3-thiazol-4-yl]-6-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2csc(OCC3CC3)n2)cc1Cl
InChIInChI=1S/C17H17ClFNO4S/c18-12-6-11(7-13(19)16(12)23-5-1-2-15(21)22)14-9-25-17(20-14)24-8-10-3-4-10/h6-7,9-10H,1-5,8H2,(H,21,22)
InChIKeyFAQONYOJBQTOOY-UHFFFAOYSA-N
XLogP4.64
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[2-(cyclopropylmethoxy)-1,3-thiazol-4-yl]-6-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[2-chloro-4-[2-(cyclopropylmethoxy)-1,3-thiazol-4-yl]-6-fluorophenoxy]butanoic acid (CID 121447063) is 4-[2-chloro-4-[2-(cyclopropylmethoxy)-1,3-thiazol-4-yl]-6-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[2-chloro-4-[2-(cyclopropylmethoxy)-1,3-thiazol-4-yl]-6-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[2-chloro-4-[2-(cyclopropylmethoxy)-1,3-thiazol-4-yl]-6-fluorophenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-c2csc(OCC3CC3)n2)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-[2-(cyclopropylmethoxy)-1,3-thiazol-4-yl]-6-fluorophenoxy]butanoic acid?
The InChIKey is FAQONYOJBQTOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4S/c18-12-6-11(7-13(19)16(12)23-5-1-2-15(21)22)14-9-25-17(20-14)24-8-10-3-4-10/h6-7,9-10H,1-5,8H2,(H,21,22).
What are the key properties of 4-[2-chloro-4-[2-(cyclopropylmethoxy)-1,3-thiazol-4-yl]-6-fluorophenoxy]butanoic acid?
4-[2-chloro-4-[2-(cyclopropylmethoxy)-1,3-thiazol-4-yl]-6-fluorophenoxy]butanoic acid has a molecular weight of 385.84 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[2-(cyclopropylmethoxy)-1,3-thiazol-4-yl]-6-fluorophenoxy]butanoic acid is sourced from PubChem (CID 121447063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).