2-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid

C19H12F2N2O3S — CID 118643009

IUPAC2-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccc(-c3cc(F)c(F)c4[nH]ccc34)cc2)n1
InChIInChI=1S/C19H12F2N2O3S/c20-14-7-13(12-5-6-22-18(12)17(14)21)10-1-3-11(4-2-10)26-8-16-23-15(9-27-16)19(24)25/h1-7,9,22H,8H2,(H,24,25)
InChIKeyPBNXSHWUXUWRGB-UHFFFAOYSA-N
MW386.38 g/mol
LogP4.85
Rot. Bonds5

About 2-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid

2-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 118643009) has the molecular formula C19H12F2N2O3S and a molecular weight of 386.38 g/mol. Its IUPAC name is 2-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID118643009
Molecular FormulaC19H12F2N2O3S
Molecular Weight386.38 g/mol
Exact Mass386.05
IUPAC Name2-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccc(-c3cc(F)c(F)c4[nH]ccc34)cc2)n1
InChIInChI=1S/C19H12F2N2O3S/c20-14-7-13(12-5-6-22-18(12)17(14)21)10-1-3-11(4-2-10)26-8-16-23-15(9-27-16)19(24)25/h1-7,9,22H,8H2,(H,24,25)
InChIKeyPBNXSHWUXUWRGB-UHFFFAOYSA-N
XLogP4.85
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid (CID 118643009) is 2-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(COc2ccc(-c3cc(F)c(F)c4[nH]ccc34)cc2)n1.
What is the InChIKey of 2-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PBNXSHWUXUWRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N2O3S/c20-14-7-13(12-5-6-22-18(12)17(14)21)10-1-3-11(4-2-10)26-8-16-23-15(9-27-16)19(24)25/h1-7,9,22H,8H2,(H,24,25).
What are the key properties of 2-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 386.38 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6,7-difluoro-1H-indol-4-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 118643009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).