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

C20H23ClN2O5S — CID 72948881

IUPAC2-[4-chloro-2-[(4R)-5-(3-methylbutoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
SMILESCC(C)CCOC(=O)N1CCc2ncsc2[C@H]1c1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C20H23ClN2O5S/c1-12(2)6-8-27-20(26)23-7-5-15-19(29-11-22-15)18(23)14-9-13(21)3-4-16(14)28-10-17(24)25/h3-4,9,11-12,18H,5-8,10H2,1-2H3,(H,24,25)/t18-/m1/s1
InChIKeyIZLKKNJNSCPGRY-GOSISDBHSA-N
MW438.93 g/mol
LogP4.39
Rot. Bonds7

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

2-[4-chloro-2-[(4R)-5-(3-methylbutoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid (PubChem CID 72948881) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is 2-[4-chloro-2-[(4R)-5-(3-methylbutoxycarbonyl)-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-(3-methylbutoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
PubChem CID72948881
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Name2-[4-chloro-2-[(4R)-5-(3-methylbutoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
SMILESCC(C)CCOC(=O)N1CCc2ncsc2[C@H]1c1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C20H23ClN2O5S/c1-12(2)6-8-27-20(26)23-7-5-15-19(29-11-22-15)18(23)14-9-13(21)3-4-16(14)28-10-17(24)25/h3-4,9,11-12,18H,5-8,10H2,1-2H3,(H,24,25)/t18-/m1/s1
InChIKeyIZLKKNJNSCPGRY-GOSISDBHSA-N
XLogP4.39
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(4R)-5-(3-methylbutoxycarbonyl)-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-(3-methylbutoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid (CID 72948881) is 2-[4-chloro-2-[(4R)-5-(3-methylbutoxycarbonyl)-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-(3-methylbutoxycarbonyl)-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-(3-methylbutoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid is CC(C)CCOC(=O)N1CCc2ncsc2[C@H]1c1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[(4R)-5-(3-methylbutoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
The InChIKey is IZLKKNJNSCPGRY-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-12(2)6-8-27-20(26)23-7-5-15-19(29-11-22-15)18(23)14-9-13(21)3-4-16(14)28-10-17(24)25/h3-4,9,11-12,18H,5-8,10H2,1-2H3,(H,24,25)/t18-/m1/s1.
What are the key properties of 2-[4-chloro-2-[(4R)-5-(3-methylbutoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(4R)-5-(3-methylbutoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid has a molecular weight of 438.93 g/mol, XLogP of 4.39, 7 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-(3-methylbutoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 72948881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).