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

C22H18Cl2N2O5S — CID 72948154

IUPAC2-[4-chloro-2-[5-[(2-chlorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2scnc2CCN1C(=O)OCc1ccccc1Cl
InChIInChI=1S/C22H18Cl2N2O5S/c23-14-5-6-18(30-11-19(27)28)15(9-14)20-21-17(25-12-32-21)7-8-26(20)22(29)31-10-13-3-1-2-4-16(13)24/h1-6,9,12,20H,7-8,10-11H2,(H,27,28)
InChIKeyDGZPIERPTLFZTP-UHFFFAOYSA-N
MW493.37 g/mol
LogP5.20
Rot. Bonds6

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

2-[4-chloro-2-[5-[(2-chlorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid (PubChem CID 72948154) has the molecular formula C22H18Cl2N2O5S and a molecular weight of 493.37 g/mol. Its IUPAC name is 2-[4-chloro-2-[5-[(2-chlorophenyl)methoxycarbonyl]-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-chlorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
PubChem CID72948154
Molecular FormulaC22H18Cl2N2O5S
Molecular Weight493.37 g/mol
Exact Mass492.03
IUPAC Name2-[4-chloro-2-[5-[(2-chlorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2scnc2CCN1C(=O)OCc1ccccc1Cl
InChIInChI=1S/C22H18Cl2N2O5S/c23-14-5-6-18(30-11-19(27)28)15(9-14)20-21-17(25-12-32-21)7-8-26(20)22(29)31-10-13-3-1-2-4-16(13)24/h1-6,9,12,20H,7-8,10-11H2,(H,27,28)
InChIKeyDGZPIERPTLFZTP-UHFFFAOYSA-N
XLogP5.20
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.37
LogP ≤ 55.20
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-[5-[(2-chlorophenyl)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-[5-[(2-chlorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid (CID 72948154) is 2-[4-chloro-2-[5-[(2-chlorophenyl)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-[5-[(2-chlorophenyl)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-[5-[(2-chlorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2scnc2CCN1C(=O)OCc1ccccc1Cl.
What is the InChIKey of 2-[4-chloro-2-[5-[(2-chlorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
The InChIKey is DGZPIERPTLFZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O5S/c23-14-5-6-18(30-11-19(27)28)15(9-14)20-21-17(25-12-32-21)7-8-26(20)22(29)31-10-13-3-1-2-4-16(13)24/h1-6,9,12,20H,7-8,10-11H2,(H,27,28).
What are the key properties of 2-[4-chloro-2-[5-[(2-chlorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
2-[4-chloro-2-[5-[(2-chlorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid has a molecular weight of 493.37 g/mol, XLogP of 5.20, 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-chlorophenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 72948154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).