3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3-methylphenyl]propanoic acid

C23H22N2O3S — CID 11654374

IUPAC3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1ncc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIInChI=1S/C23H22N2O3S/c1-14(2)28-20-8-6-17(11-18(20)12-24)21-13-25-23(29-21)19-7-4-16(10-15(19)3)5-9-22(26)27/h4,6-8,10-11,13-14H,5,9H2,1-3H3,(H,26,27)
InChIKeyLRXBKNKHXCYFNS-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.46
Rot. Bonds7

About 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3-methylphenyl]propanoic acid

3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3-methylphenyl]propanoic acid (PubChem CID 11654374) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3-methylphenyl]propanoic acid
PubChem CID11654374
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1ncc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIInChI=1S/C23H22N2O3S/c1-14(2)28-20-8-6-17(11-18(20)12-24)21-13-25-23(29-21)19-7-4-16(10-15(19)3)5-9-22(26)27/h4,6-8,10-11,13-14H,5,9H2,1-3H3,(H,26,27)
InChIKeyLRXBKNKHXCYFNS-UHFFFAOYSA-N
XLogP5.46
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3-methylphenyl]propanoic acid (CID 11654374) is 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3-methylphenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1-c1ncc(-c2ccc(OC(C)C)c(C#N)c2)s1.
What is the InChIKey of 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3-methylphenyl]propanoic acid?
The InChIKey is LRXBKNKHXCYFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-14(2)28-20-8-6-17(11-18(20)12-24)21-13-25-23(29-21)19-7-4-16(10-15(19)3)5-9-22(26)27/h4,6-8,10-11,13-14H,5,9H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3-methylphenyl]propanoic acid?
3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3-methylphenyl]propanoic acid has a molecular weight of 406.51 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 11654374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).