2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate

C18H22NO3S- — CID 7745506

IUPAC2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(OCCc2nc(CC(=O)[O-])cs2)c(C(C)(C)C)c1
InChIInChI=1S/C18H23NO3S/c1-12-5-6-15(14(9-12)18(2,3)4)22-8-7-16-19-13(11-23-16)10-17(20)21/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,21)/p-1
InChIKeyPFMGHPZGONFKSF-UHFFFAOYSA-M
MW332.45 g/mol
LogP2.66
Rot. Bonds6

About 2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate

2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate (PubChem CID 7745506) has the molecular formula C18H22NO3S- and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate
PubChem CID7745506
Molecular FormulaC18H22NO3S-
Molecular Weight332.45 g/mol
Exact Mass332.13
IUPAC Name2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(OCCc2nc(CC(=O)[O-])cs2)c(C(C)(C)C)c1
InChIInChI=1S/C18H23NO3S/c1-12-5-6-15(14(9-12)18(2,3)4)22-8-7-16-19-13(11-23-16)10-17(20)21/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,21)/p-1
InChIKeyPFMGHPZGONFKSF-UHFFFAOYSA-M
XLogP2.66
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-[(2-tert-butyl-4-methylphenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 7745299
2-[2-[2-(2-ethoxyphenoxy)ethyl]-1,3-thiazol-4-yl]acetate
CID 7745513
2-[2-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159594
2-[2-[2-(2-tert-butyl-4-ethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
CID 9159576
2-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]acetate
CID 7745518
2-[2-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
CID 9159606
2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 7745420
2-[2-[2-(2,4,5-trimethylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 82154399
N-[[2-[2-(2,4-dimethylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 82193907
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 7745548
2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate
CID 9155391
2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 7745392

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate (CID 7745506) is 2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate is Cc1ccc(OCCc2nc(CC(=O)[O-])cs2)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is PFMGHPZGONFKSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23NO3S/c1-12-5-6-15(14(9-12)18(2,3)4)22-8-7-16-19-13(11-23-16)10-17(20)21/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,21)/p-1.
What are the key properties of 2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate?
2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 332.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-tert-butyl-4-methylphenoxy)ethyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 7745506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).