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

C24H23ClN2O5S — CID 90021802

IUPAC2-[4-chloro-2-[(4R)-5-[(2,4-dimethylphenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
SMILESCc1ccc(COC(=O)N2CCc3ncsc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)c(C)c1
InChIInChI=1S/C24H23ClN2O5S/c1-14-3-4-16(15(2)9-14)11-32-24(30)27-8-7-19-23(33-13-26-19)22(27)18-10-17(25)5-6-20(18)31-12-21(28)29/h3-6,9-10,13,22H,7-8,11-12H2,1-2H3,(H,28,29)/t22-/m1/s1
InChIKeyASGKCKOWDMEKAL-JOCHJYFZSA-N
MW486.98 g/mol
LogP5.16
Rot. Bonds6

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

2-[4-chloro-2-[(4R)-5-[(2,4-dimethylphenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid (PubChem CID 90021802) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is 2-[4-chloro-2-[(4R)-5-[(2,4-dimethylphenyl)methoxycarbonyl]-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-[(2,4-dimethylphenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
PubChem CID90021802
Molecular FormulaC24H23ClN2O5S
Molecular Weight486.98 g/mol
Exact Mass486.10
IUPAC Name2-[4-chloro-2-[(4R)-5-[(2,4-dimethylphenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
SMILESCc1ccc(COC(=O)N2CCc3ncsc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)c(C)c1
InChIInChI=1S/C24H23ClN2O5S/c1-14-3-4-16(15(2)9-14)11-32-24(30)27-8-7-19-23(33-13-26-19)22(27)18-10-17(25)5-6-20(18)31-12-21(28)29/h3-6,9-10,13,22H,7-8,11-12H2,1-2H3,(H,28,29)/t22-/m1/s1
InChIKeyASGKCKOWDMEKAL-JOCHJYFZSA-N
XLogP5.16
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(4R)-5-[(2,4-dimethylphenyl)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-[(4R)-5-[(2,4-dimethylphenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid (CID 90021802) is 2-[4-chloro-2-[(4R)-5-[(2,4-dimethylphenyl)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-[(4R)-5-[(2,4-dimethylphenyl)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-[(4R)-5-[(2,4-dimethylphenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid is Cc1ccc(COC(=O)N2CCc3ncsc3[C@H]2c2cc(Cl)ccc2OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-chloro-2-[(4R)-5-[(2,4-dimethylphenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
The InChIKey is ASGKCKOWDMEKAL-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-14-3-4-16(15(2)9-14)11-32-24(30)27-8-7-19-23(33-13-26-19)22(27)18-10-17(25)5-6-20(18)31-12-21(28)29/h3-6,9-10,13,22H,7-8,11-12H2,1-2H3,(H,28,29)/t22-/m1/s1.
What are the key properties of 2-[4-chloro-2-[(4R)-5-[(2,4-dimethylphenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(4R)-5-[(2,4-dimethylphenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid has a molecular weight of 486.98 g/mol, XLogP of 5.16, 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-[(4R)-5-[(2,4-dimethylphenyl)methoxycarbonyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 90021802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).