2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid

C16H20N2O3S — CID 94722889

IUPAC2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCN(CCO)Cc1ccc(Cc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C16H20N2O3S/c1-2-18(7-8-19)10-13-5-3-12(4-6-13)9-15-17-14(11-22-15)16(20)21/h3-6,11,19H,2,7-10H2,1H3,(H,20,21)
InChIKeySDJWONDVGHQGIP-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.25
Rot. Bonds8

About 2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 94722889) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID94722889
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCN(CCO)Cc1ccc(Cc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C16H20N2O3S/c1-2-18(7-8-19)10-13-5-3-12(4-6-13)9-15-17-14(11-22-15)16(20)21/h3-6,11,19H,2,7-10H2,1H3,(H,20,21)
InChIKeySDJWONDVGHQGIP-UHFFFAOYSA-N
XLogP2.25
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid (CID 94722889) is 2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid is CCN(CCO)Cc1ccc(Cc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SDJWONDVGHQGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-2-18(7-8-19)10-13-5-3-12(4-6-13)9-15-17-14(11-22-15)16(20)21/h3-6,11,19H,2,7-10H2,1H3,(H,20,21).
What are the key properties of 2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 320.41 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 94722889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).