2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C22H19ClN2O6S — CID 118387510

IUPAC2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccccc2CCN1OC(=O)OCc1nccs1
InChIInChI=1S/C22H19ClN2O6S/c23-15-5-6-18(29-13-20(26)27)17(11-15)21-16-4-2-1-3-14(16)7-9-25(21)31-22(28)30-12-19-24-8-10-32-19/h1-6,8,10-11,21H,7,9,12-13H2,(H,26,27)/t21-/m0/s1
InChIKeyNKDRIBVPRMZSCT-NRFANRHFSA-N
MW474.92 g/mol
LogP4.48
Rot. Bonds7

About 2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 118387510) has the molecular formula C22H19ClN2O6S and a molecular weight of 474.92 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID118387510
Molecular FormulaC22H19ClN2O6S
Molecular Weight474.92 g/mol
Exact Mass474.07
IUPAC Name2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccccc2CCN1OC(=O)OCc1nccs1
InChIInChI=1S/C22H19ClN2O6S/c23-15-5-6-18(29-13-20(26)27)17(11-15)21-16-4-2-1-3-14(16)7-9-25(21)31-22(28)30-12-19-24-8-10-32-19/h1-6,8,10-11,21H,7,9,12-13H2,(H,26,27)/t21-/m0/s1
InChIKeyNKDRIBVPRMZSCT-NRFANRHFSA-N
XLogP4.48
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 118387510) is 2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccccc2CCN1OC(=O)OCc1nccs1.
What is the InChIKey of 2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is NKDRIBVPRMZSCT-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19ClN2O6S/c23-15-5-6-18(29-13-20(26)27)17(11-15)21-16-4-2-1-3-14(16)7-9-25(21)31-22(28)30-12-19-24-8-10-32-19/h1-6,8,10-11,21H,7,9,12-13H2,(H,26,27)/t21-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 474.92 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 118387510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).