1-[2-[(3-cyanophenyl)methoxy]phenyl]-1-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid

C25H20N2O4S — CID 141425554

IUPAC1-[2-[(3-cyanophenyl)methoxy]phenyl]-1-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(S2(c3ccccc3OCc3cccc(C#N)c3)C=NC=C2C(=O)O)cc1
InChIInChI=1S/C25H20N2O4S/c1-30-20-9-11-21(12-10-20)32(17-27-15-24(32)25(28)29)23-8-3-2-7-22(23)31-16-19-6-4-5-18(13-19)14-26/h2-13,15,17H,16H2,1H3,(H,28,29)
InChIKeyCVBQHXUPWVTXAO-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.34
Rot. Bonds7

About 1-[2-[(3-cyanophenyl)methoxy]phenyl]-1-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid

1-[2-[(3-cyanophenyl)methoxy]phenyl]-1-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 141425554) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-[2-[(3-cyanophenyl)methoxy]phenyl]-1-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-cyanophenyl)methoxy]phenyl]-1-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID141425554
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name1-[2-[(3-cyanophenyl)methoxy]phenyl]-1-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(S2(c3ccccc3OCc3cccc(C#N)c3)C=NC=C2C(=O)O)cc1
InChIInChI=1S/C25H20N2O4S/c1-30-20-9-11-21(12-10-20)32(17-27-15-24(32)25(28)29)23-8-3-2-7-22(23)31-16-19-6-4-5-18(13-19)14-26/h2-13,15,17H,16H2,1H3,(H,28,29)
InChIKeyCVBQHXUPWVTXAO-UHFFFAOYSA-N
XLogP5.34
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyanophenyl)methoxy]phenyl]-1-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 1-[2-[(3-cyanophenyl)methoxy]phenyl]-1-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid (CID 141425554) is 1-[2-[(3-cyanophenyl)methoxy]phenyl]-1-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-cyanophenyl)methoxy]phenyl]-1-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 1-[2-[(3-cyanophenyl)methoxy]phenyl]-1-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid is COc1ccc(S2(c3ccccc3OCc3cccc(C#N)c3)C=NC=C2C(=O)O)cc1.
What is the InChIKey of 1-[2-[(3-cyanophenyl)methoxy]phenyl]-1-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is CVBQHXUPWVTXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-30-20-9-11-21(12-10-20)32(17-27-15-24(32)25(28)29)23-8-3-2-7-22(23)31-16-19-6-4-5-18(13-19)14-26/h2-13,15,17H,16H2,1H3,(H,28,29).
What are the key properties of 1-[2-[(3-cyanophenyl)methoxy]phenyl]-1-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid?
1-[2-[(3-cyanophenyl)methoxy]phenyl]-1-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 444.51 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyanophenyl)methoxy]phenyl]-1-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 141425554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).