2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C18H18N2O2S — CID 78167826

IUPAC2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCN(C)c1ccc(-c2ccc(C3=NC(C(=O)O)CS3)cc2)cc1
InChIInChI=1S/C18H18N2O2S/c1-20(2)15-9-7-13(8-10-15)12-3-5-14(6-4-12)17-19-16(11-23-17)18(21)22/h3-10,16H,11H2,1-2H3,(H,21,22)
InChIKeyPDXGSBATMIYLRS-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.37
Rot. Bonds4

About 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 78167826) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID78167826
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCN(C)c1ccc(-c2ccc(C3=NC(C(=O)O)CS3)cc2)cc1
InChIInChI=1S/C18H18N2O2S/c1-20(2)15-9-7-13(8-10-15)12-3-5-14(6-4-12)17-19-16(11-23-17)18(21)22/h3-10,16H,11H2,1-2H3,(H,21,22)
InChIKeyPDXGSBATMIYLRS-UHFFFAOYSA-N
XLogP3.37
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 78167826) is 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CN(C)c1ccc(-c2ccc(C3=NC(C(=O)O)CS3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is PDXGSBATMIYLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-20(2)15-9-7-13(8-10-15)12-3-5-14(6-4-12)17-19-16(11-23-17)18(21)22/h3-10,16H,11H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 326.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dimethylamino)phenyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 78167826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).