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

C28H23ClN2O5S — CID 90022085

IUPAC2-[4-chloro-2-(2-phenyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2sc(-c3ccccc3)nc2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H23ClN2O5S/c29-20-11-12-23(35-17-24(32)33)21(15-20)25-26-22(30-27(37-26)19-9-5-2-6-10-19)13-14-31(25)28(34)36-16-18-7-3-1-4-8-18/h1-12,15,25H,13-14,16-17H2,(H,32,33)
InChIKeyCPHUKGZUJAAONC-UHFFFAOYSA-N
MW535.02 g/mol
LogP6.21
Rot. Bonds7

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

2-[4-chloro-2-(2-phenyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]acetic acid (PubChem CID 90022085) has the molecular formula C28H23ClN2O5S and a molecular weight of 535.02 g/mol. Its IUPAC name is 2-[4-chloro-2-(2-phenyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(2-phenyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]acetic acid
PubChem CID90022085
Molecular FormulaC28H23ClN2O5S
Molecular Weight535.02 g/mol
Exact Mass534.10
IUPAC Name2-[4-chloro-2-(2-phenyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2sc(-c3ccccc3)nc2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H23ClN2O5S/c29-20-11-12-23(35-17-24(32)33)21(15-20)25-26-22(30-27(37-26)19-9-5-2-6-10-19)13-14-31(25)28(34)36-16-18-7-3-1-4-8-18/h1-12,15,25H,13-14,16-17H2,(H,32,33)
InChIKeyCPHUKGZUJAAONC-UHFFFAOYSA-N
XLogP6.21
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.02
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-2-[5-[(2-chlorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
CID 72948154
2-[4-chloro-2-[2-[(4-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654139
(2R)-2-[4-chloro-2-(5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]propanoic acid
CID 72949432
benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 123173361
2-[4-chloro-2-[(4R)-5-[(2,3-dimethylphenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
CID 72948885
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654127
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
2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654575
2-[2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 56597552
1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330
2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
CID 66654165
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(1-methylindazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654325

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(2-phenyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-(2-phenyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]acetic acid (CID 90022085) is 2-[4-chloro-2-(2-phenyl-5-phenylmethoxycarbonyl-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-(2-phenyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-(2-phenyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2sc(-c3ccccc3)nc2CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-[4-chloro-2-(2-phenyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]acetic acid?
The InChIKey is CPHUKGZUJAAONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O5S/c29-20-11-12-23(35-17-24(32)33)21(15-20)25-26-22(30-27(37-26)19-9-5-2-6-10-19)13-14-31(25)28(34)36-16-18-7-3-1-4-8-18/h1-12,15,25H,13-14,16-17H2,(H,32,33).
What are the key properties of 2-[4-chloro-2-(2-phenyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]acetic acid?
2-[4-chloro-2-(2-phenyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]acetic acid has a molecular weight of 535.02 g/mol, XLogP of 6.21, 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-(2-phenyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl)phenoxy]acetic acid is sourced from PubChem (CID 90022085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).