3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

C24H23ClN2O3S — CID 129094479

IUPAC3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(C(C)(C)C#N)cc1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1
InChIInChI=1S/C24H23ClN2O3S/c1-14-12-27-23(31-14)20(11-22(28)29)16-7-15(8-18(25)9-16)19-10-17(24(2,3)13-26)5-6-21(19)30-4/h5-10,12,20H,11H2,1-4H3,(H,28,29)
InChIKeySQEJJXWPOKCZOD-UHFFFAOYSA-N
MW454.98 g/mol
LogP6.19
Rot. Bonds7

About 3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 129094479) has the molecular formula C24H23ClN2O3S and a molecular weight of 454.98 g/mol. Its IUPAC name is 3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID129094479
Molecular FormulaC24H23ClN2O3S
Molecular Weight454.98 g/mol
Exact Mass454.11
IUPAC Name3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(C(C)(C)C#N)cc1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1
InChIInChI=1S/C24H23ClN2O3S/c1-14-12-27-23(31-14)20(11-22(28)29)16-7-15(8-18(25)9-16)19-10-17(24(2,3)13-26)5-6-21(19)30-4/h5-10,12,20H,11H2,1-4H3,(H,28,29)
InChIKeySQEJJXWPOKCZOD-UHFFFAOYSA-N
XLogP6.19
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 129094479) is 3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1ccc(C(C)(C)C#N)cc1-c1cc(Cl)cc(C(CC(=O)O)c2ncc(C)s2)c1.
What is the InChIKey of 3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is SQEJJXWPOKCZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S/c1-14-12-27-23(31-14)20(11-22(28)29)16-7-15(8-18(25)9-16)19-10-17(24(2,3)13-26)5-6-21(19)30-4/h5-10,12,20H,11H2,1-4H3,(H,28,29).
What are the key properties of 3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 454.98 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 129094479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).