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

C25H23ClN2O5S — CID 72950460

IUPAC2-[4-chloro-2-[5-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2scnc2CCN1C(=O)CC1OCCc2ccccc21
InChIInChI=1S/C25H23ClN2O5S/c26-16-5-6-20(33-13-23(30)31)18(11-16)24-25-19(27-14-34-25)7-9-28(24)22(29)12-21-17-4-2-1-3-15(17)8-10-32-21/h1-6,11,14,21,24H,7-10,12-13H2,(H,30,31)
InChIKeyHVCCXEFLFXNTQO-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.44
Rot. Bonds6

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

2-[4-chloro-2-[5-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid (PubChem CID 72950460) has the molecular formula C25H23ClN2O5S and a molecular weight of 498.99 g/mol. Its IUPAC name is 2-[4-chloro-2-[5-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[5-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
PubChem CID72950460
Molecular FormulaC25H23ClN2O5S
Molecular Weight498.99 g/mol
Exact Mass498.10
IUPAC Name2-[4-chloro-2-[5-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2scnc2CCN1C(=O)CC1OCCc2ccccc21
InChIInChI=1S/C25H23ClN2O5S/c26-16-5-6-20(33-13-23(30)31)18(11-16)24-25-19(27-14-34-25)7-9-28(24)22(29)12-21-17-4-2-1-3-15(17)8-10-32-21/h1-6,11,14,21,24H,7-10,12-13H2,(H,30,31)
InChIKeyHVCCXEFLFXNTQO-UHFFFAOYSA-N
XLogP4.44
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-[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-[(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-[5-[(3-fluorophenyl)methylcarbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
CID 72949609
1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330
2-[4-chloro-2-[5-[3-(5-methoxy-1H-indol-3-yl)propanoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
CID 72950132
2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654621
2-[4-chloro-2-[2-[2-[(2-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387333
2-[4-chloro-2-[2-[2-[(5-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387704
2-[4-chloro-2-[2-[2-[(5,6-dimethoxy-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387506
2-[4-chloro-2-[2-[2-[(5-fluoro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387315
2-[4-chloro-2-[2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387265

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[5-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-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-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid (CID 72950460) is 2-[4-chloro-2-[5-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-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-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-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-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2scnc2CCN1C(=O)CC1OCCc2ccccc21.
What is the InChIKey of 2-[4-chloro-2-[5-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
The InChIKey is HVCCXEFLFXNTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5S/c26-16-5-6-20(33-13-23(30)31)18(11-16)24-25-19(27-14-34-25)7-9-28(24)22(29)12-21-17-4-2-1-3-15(17)8-10-32-21/h1-6,11,14,21,24H,7-10,12-13H2,(H,30,31).
What are the key properties of 2-[4-chloro-2-[5-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
2-[4-chloro-2-[5-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid has a molecular weight of 498.99 g/mol, XLogP of 4.44, 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-[5-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 72950460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).