2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid

C18H24N2O2S — CID 39159639

IUPAC2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCCN(Cc1cccc(-c2nc(CC(=O)O)cs2)c1)C(C)(C)C
InChIInChI=1S/C18H24N2O2S/c1-5-20(18(2,3)4)11-13-7-6-8-14(9-13)17-19-15(12-23-17)10-16(21)22/h6-9,12H,5,10-11H2,1-4H3,(H,21,22)
InChIKeySXNSPKRCARAKGZ-UHFFFAOYSA-N
MW332.47 g/mol
LogP4.06
Rot. Bonds6

About 2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 39159639) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID39159639
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCCN(Cc1cccc(-c2nc(CC(=O)O)cs2)c1)C(C)(C)C
InChIInChI=1S/C18H24N2O2S/c1-5-20(18(2,3)4)11-13-7-6-8-14(9-13)17-19-15(12-23-17)10-16(21)22/h6-9,12H,5,10-11H2,1-4H3,(H,21,22)
InChIKeySXNSPKRCARAKGZ-UHFFFAOYSA-N
XLogP4.06
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159753
2-[2-[3-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid
CID 94805173
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828
2-[2-[3-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-N-tert-butylacetamide
CID 110450278
2-[2-[3-(prop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid
CID 82178055
2-[2-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 82032239
N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N,2-dimethylbutan-2-amine
CID 63965317
2-[2-[3-(diethylaminomethyl)phenyl]-1,3-thiazol-4-yl]ethanamine
CID 82135835
ethyl 2-[2-[3-(aminomethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 107380235
2-[2-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987846
N,N-diethyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 78809222
N-[(3-chlorophenyl)methyl]-N-ethyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 55594311

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid (CID 39159639) is 2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid is CCN(Cc1cccc(-c2nc(CC(=O)O)cs2)c1)C(C)(C)C.
What is the InChIKey of 2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is SXNSPKRCARAKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-5-20(18(2,3)4)11-13-7-6-8-14(9-13)17-19-15(12-23-17)10-16(21)22/h6-9,12H,5,10-11H2,1-4H3,(H,21,22).
What are the key properties of 2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 332.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 39159639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).