2-[4-chloro-2-[5-[(3-fluorophenyl)methylcarbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid

C22H19ClFN3O4S — CID 72949609

IUPAC2-[4-chloro-2-[5-[(3-fluorophenyl)methylcarbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2scnc2CCN1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C22H19ClFN3O4S/c23-14-4-5-18(31-11-19(28)29)16(9-14)20-21-17(26-12-32-21)6-7-27(20)22(30)25-10-13-2-1-3-15(24)8-13/h1-5,8-9,12,20H,6-7,10-11H2,(H,25,30)(H,28,29)
InChIKeyNGWGXZXSNVLDBC-UHFFFAOYSA-N
MW475.93 g/mol
LogP4.26
Rot. Bonds6

About 2-[4-chloro-2-[5-[(3-fluorophenyl)methylcarbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid

2-[4-chloro-2-[5-[(3-fluorophenyl)methylcarbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid (PubChem CID 72949609) has the molecular formula C22H19ClFN3O4S and a molecular weight of 475.93 g/mol. Its IUPAC name is 2-[4-chloro-2-[5-[(3-fluorophenyl)methylcarbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[5-[(3-fluorophenyl)methylcarbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
PubChem CID72949609
Molecular FormulaC22H19ClFN3O4S
Molecular Weight475.93 g/mol
Exact Mass475.08
IUPAC Name2-[4-chloro-2-[5-[(3-fluorophenyl)methylcarbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2scnc2CCN1C(=O)NCc1cccc(F)c1
InChIInChI=1S/C22H19ClFN3O4S/c23-14-4-5-18(31-11-19(28)29)16(9-14)20-21-17(26-12-32-21)6-7-27(20)22(30)25-10-13-2-1-3-15(24)8-13/h1-5,8-9,12,20H,6-7,10-11H2,(H,25,30)(H,28,29)
InChIKeyNGWGXZXSNVLDBC-UHFFFAOYSA-N
XLogP4.26
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[5-[(3-fluorophenyl)methylcarbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[5-[(3-fluorophenyl)methylcarbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid (CID 72949609) is 2-[4-chloro-2-[5-[(3-fluorophenyl)methylcarbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[5-[(3-fluorophenyl)methylcarbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[5-[(3-fluorophenyl)methylcarbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2scnc2CCN1C(=O)NCc1cccc(F)c1.
What is the InChIKey of 2-[4-chloro-2-[5-[(3-fluorophenyl)methylcarbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
The InChIKey is NGWGXZXSNVLDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O4S/c23-14-4-5-18(31-11-19(28)29)16(9-14)20-21-17(26-12-32-21)6-7-27(20)22(30)25-10-13-2-1-3-15(24)8-13/h1-5,8-9,12,20H,6-7,10-11H2,(H,25,30)(H,28,29).
What are the key properties of 2-[4-chloro-2-[5-[(3-fluorophenyl)methylcarbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
2-[4-chloro-2-[5-[(3-fluorophenyl)methylcarbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid has a molecular weight of 475.93 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[5-[(3-fluorophenyl)methylcarbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 72949609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).