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

C22H17Cl2FN2O5S — CID 72948704

IUPAC2-[4-chloro-2-[(4R)-5-[(2-chloro-5-fluorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCc1cc(F)ccc1Cl
InChIInChI=1S/C22H17Cl2FN2O5S/c23-13-1-4-18(31-10-19(28)29)15(8-13)20-21-17(26-11-33-21)5-6-27(20)22(30)32-9-12-7-14(25)2-3-16(12)24/h1-4,7-8,11,20H,5-6,9-10H2,(H,28,29)/t20-/m1/s1
InChIKeyXLHSXQWFZMSLCO-HXUWFJFHSA-N
MW511.36 g/mol
LogP5.34
Rot. Bonds6

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

2-[4-chloro-2-[(4R)-5-[(2-chloro-5-fluorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid (PubChem CID 72948704) has the molecular formula C22H17Cl2FN2O5S and a molecular weight of 511.36 g/mol. Its IUPAC name is 2-[4-chloro-2-[(4R)-5-[(2-chloro-5-fluorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(4R)-5-[(2-chloro-5-fluorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
PubChem CID72948704
Molecular FormulaC22H17Cl2FN2O5S
Molecular Weight511.36 g/mol
Exact Mass510.02
IUPAC Name2-[4-chloro-2-[(4R)-5-[(2-chloro-5-fluorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCc1cc(F)ccc1Cl
InChIInChI=1S/C22H17Cl2FN2O5S/c23-13-1-4-18(31-10-19(28)29)15(8-13)20-21-17(26-11-33-21)5-6-27(20)22(30)32-9-12-7-14(25)2-3-16(12)24/h1-4,7-8,11,20H,5-6,9-10H2,(H,28,29)/t20-/m1/s1
InChIKeyXLHSXQWFZMSLCO-HXUWFJFHSA-N
XLogP5.34
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.36
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(4R)-5-[(2-chloro-5-fluorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(4R)-5-[(2-chloro-5-fluorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid (CID 72948704) is 2-[4-chloro-2-[(4R)-5-[(2-chloro-5-fluorophenyl)methoxycarbonyl]-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-[(4R)-5-[(2-chloro-5-fluorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(4R)-5-[(2-chloro-5-fluorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCc1cc(F)ccc1Cl.
What is the InChIKey of 2-[4-chloro-2-[(4R)-5-[(2-chloro-5-fluorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
The InChIKey is XLHSXQWFZMSLCO-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H17Cl2FN2O5S/c23-13-1-4-18(31-10-19(28)29)15(8-13)20-21-17(26-11-33-21)5-6-27(20)22(30)32-9-12-7-14(25)2-3-16(12)24/h1-4,7-8,11,20H,5-6,9-10H2,(H,28,29)/t20-/m1/s1.
What are the key properties of 2-[4-chloro-2-[(4R)-5-[(2-chloro-5-fluorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(4R)-5-[(2-chloro-5-fluorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid has a molecular weight of 511.36 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(4R)-5-[(2-chloro-5-fluorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 72948704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).