2-[2-[5-[benzyl(fluoro)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]-4-chlorophenoxy]acetic acid

C22H19ClFN3O4S — CID 118116410

IUPAC2-[2-[5-[benzyl(fluoro)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]-4-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2scnc2CCN1C(=O)N(F)Cc1ccccc1
InChIInChI=1S/C22H19ClFN3O4S/c23-15-6-7-18(31-12-19(28)29)16(10-15)20-21-17(25-13-32-21)8-9-26(20)22(30)27(24)11-14-4-2-1-3-5-14/h1-7,10,13,20H,8-9,11-12H2,(H,28,29)
InChIKeyDTVKIQBRQNGXIG-UHFFFAOYSA-N
MW475.93 g/mol
LogP4.71
Rot. Bonds6

About 2-[2-[5-[benzyl(fluoro)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]-4-chlorophenoxy]acetic acid

2-[2-[5-[benzyl(fluoro)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]-4-chlorophenoxy]acetic acid (PubChem CID 118116410) has the molecular formula C22H19ClFN3O4S and a molecular weight of 475.93 g/mol. Its IUPAC name is 2-[2-[5-[benzyl(fluoro)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]-4-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-[benzyl(fluoro)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]-4-chlorophenoxy]acetic acid
PubChem CID118116410
Molecular FormulaC22H19ClFN3O4S
Molecular Weight475.93 g/mol
Exact Mass475.08
IUPAC Name2-[2-[5-[benzyl(fluoro)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]-4-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2scnc2CCN1C(=O)N(F)Cc1ccccc1
InChIInChI=1S/C22H19ClFN3O4S/c23-15-6-7-18(31-12-19(28)29)16(10-15)20-21-17(25-13-32-21)8-9-26(20)22(30)27(24)11-14-4-2-1-3-5-14/h1-7,10,13,20H,8-9,11-12H2,(H,28,29)
InChIKeyDTVKIQBRQNGXIG-UHFFFAOYSA-N
XLogP4.71
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[benzyl(fluoro)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]-4-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[5-[benzyl(fluoro)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]-4-chlorophenoxy]acetic acid (CID 118116410) is 2-[2-[5-[benzyl(fluoro)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]-4-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-[benzyl(fluoro)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]-4-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[5-[benzyl(fluoro)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]-4-chlorophenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2scnc2CCN1C(=O)N(F)Cc1ccccc1.
What is the InChIKey of 2-[2-[5-[benzyl(fluoro)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]-4-chlorophenoxy]acetic acid?
The InChIKey is DTVKIQBRQNGXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O4S/c23-15-6-7-18(31-12-19(28)29)16(10-15)20-21-17(25-13-32-21)8-9-26(20)22(30)27(24)11-14-4-2-1-3-5-14/h1-7,10,13,20H,8-9,11-12H2,(H,28,29).
What are the key properties of 2-[2-[5-[benzyl(fluoro)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]-4-chlorophenoxy]acetic acid?
2-[2-[5-[benzyl(fluoro)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]-4-chlorophenoxy]acetic acid has a molecular weight of 475.93 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[benzyl(fluoro)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]-4-chlorophenoxy]acetic acid is sourced from PubChem (CID 118116410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).