2-[4-(difluoromethoxy)-8-(trifluoromethyl)dibenzofuran-1-yl]-1,3-thiazole-4-carboxylic acid

C18H8F5NO4S — CID 46846421

IUPAC2-[4-(difluoromethoxy)-8-(trifluoromethyl)dibenzofuran-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccc(OC(F)F)c3oc4ccc(C(F)(F)F)cc4c23)n1
InChIInChI=1S/C18H8F5NO4S/c19-17(20)28-12-4-2-8(15-24-10(6-29-15)16(25)26)13-9-5-7(18(21,22)23)1-3-11(9)27-14(12)13/h1-6,17H,(H,25,26)
InChIKeyVSGHBEYVMCNWEH-UHFFFAOYSA-N
MW429.32 g/mol
LogP6.03
Rot. Bonds4

About 2-[4-(difluoromethoxy)-8-(trifluoromethyl)dibenzofuran-1-yl]-1,3-thiazole-4-carboxylic acid

2-[4-(difluoromethoxy)-8-(trifluoromethyl)dibenzofuran-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 46846421) has the molecular formula C18H8F5NO4S and a molecular weight of 429.32 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-8-(trifluoromethyl)dibenzofuran-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-8-(trifluoromethyl)dibenzofuran-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID46846421
Molecular FormulaC18H8F5NO4S
Molecular Weight429.32 g/mol
Exact Mass429.01
IUPAC Name2-[4-(difluoromethoxy)-8-(trifluoromethyl)dibenzofuran-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccc(OC(F)F)c3oc4ccc(C(F)(F)F)cc4c23)n1
InChIInChI=1S/C18H8F5NO4S/c19-17(20)28-12-4-2-8(15-24-10(6-29-15)16(25)26)13-9-5-7(18(21,22)23)1-3-11(9)27-14(12)13/h1-6,17H,(H,25,26)
InChIKeyVSGHBEYVMCNWEH-UHFFFAOYSA-N
XLogP6.03
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.32
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-8-(trifluoromethyl)dibenzofuran-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-(difluoromethoxy)-8-(trifluoromethyl)dibenzofuran-1-yl]-1,3-thiazole-4-carboxylic acid (CID 46846421) is 2-[4-(difluoromethoxy)-8-(trifluoromethyl)dibenzofuran-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(difluoromethoxy)-8-(trifluoromethyl)dibenzofuran-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(difluoromethoxy)-8-(trifluoromethyl)dibenzofuran-1-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-c2ccc(OC(F)F)c3oc4ccc(C(F)(F)F)cc4c23)n1.
What is the InChIKey of 2-[4-(difluoromethoxy)-8-(trifluoromethyl)dibenzofuran-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VSGHBEYVMCNWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F5NO4S/c19-17(20)28-12-4-2-8(15-24-10(6-29-15)16(25)26)13-9-5-7(18(21,22)23)1-3-11(9)27-14(12)13/h1-6,17H,(H,25,26).
What are the key properties of 2-[4-(difluoromethoxy)-8-(trifluoromethyl)dibenzofuran-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[4-(difluoromethoxy)-8-(trifluoromethyl)dibenzofuran-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 429.32 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-8-(trifluoromethyl)dibenzofuran-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 46846421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).