2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid

C16H20N2O3S — CID 20988385

IUPAC2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCN(C)CCCOc1ccccc1-c1nc(CC(=O)O)cs1
InChIInChI=1S/C16H20N2O3S/c1-18(2)8-5-9-21-14-7-4-3-6-13(14)16-17-12(11-22-16)10-15(19)20/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,19,20)
InChIKeyOKGFVPTZLIKJPM-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.77
Rot. Bonds8

About 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 20988385) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID20988385
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCN(C)CCCOc1ccccc1-c1nc(CC(=O)O)cs1
InChIInChI=1S/C16H20N2O3S/c1-18(2)8-5-9-21-14-7-4-3-6-13(14)16-17-12(11-22-16)10-15(19)20/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,19,20)
InChIKeyOKGFVPTZLIKJPM-UHFFFAOYSA-N
XLogP2.77
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid (CID 20988385) is 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid is CN(C)CCCOc1ccccc1-c1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is OKGFVPTZLIKJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-18(2)8-5-9-21-14-7-4-3-6-13(14)16-17-12(11-22-16)10-15(19)20/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 320.41 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 20988385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).