2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate

C17H18NO4S- — CID 9159564

IUPAC2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
SMILESCc1cc(OCC(=O)c2nc(CC(=O)[O-])cs2)ccc1C(C)C
InChIInChI=1S/C17H19NO4S/c1-10(2)14-5-4-13(6-11(14)3)22-8-15(19)17-18-12(9-23-17)7-16(20)21/h4-6,9-10H,7-8H2,1-3H3,(H,20,21)/p-1
InChIKeyPZRKCWRXXWFNBU-UHFFFAOYSA-M
MW332.40 g/mol
LogP2.13
Rot. Bonds7

About 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate

2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate (PubChem CID 9159564) has the molecular formula C17H18NO4S- and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
PubChem CID9159564
Molecular FormulaC17H18NO4S-
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
SMILESCc1cc(OCC(=O)c2nc(CC(=O)[O-])cs2)ccc1C(C)C
InChIInChI=1S/C17H19NO4S/c1-10(2)14-5-4-13(6-11(14)3)22-8-15(19)17-18-12(9-23-17)7-16(20)21/h4-6,9-10H,7-8H2,1-3H3,(H,20,21)/p-1
InChIKeyPZRKCWRXXWFNBU-UHFFFAOYSA-M
XLogP2.13
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-(3,4-dimethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
CID 9159506
2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]-1,3-thiazol-4-yl]acetate
CID 9155815
2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159664
2-[2-[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
CID 9159606
2-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylethanone
CID 43412118
2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 7745392
ethyl 2-[2-[2-[4-(4-methylpentan-2-yl)phenoxy]acetyl]-1,3-thiazol-4-yl]acetate
CID 155133220
2-[2-[2-(3,5-dimethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159485
2-[2-[2-(4-ethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159479
2-[2-[2-(2-tert-butyl-4-ethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate
CID 9159576
2-[2-[2-(2,5-dimethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159498
ethyl 2-[2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 2072295

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate (CID 9159564) is 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate is Cc1cc(OCC(=O)c2nc(CC(=O)[O-])cs2)ccc1C(C)C.
What is the InChIKey of 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is PZRKCWRXXWFNBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19NO4S/c1-10(2)14-5-4-13(6-11(14)3)22-8-15(19)17-18-12(9-23-17)7-16(20)21/h4-6,9-10H,7-8H2,1-3H3,(H,20,21)/p-1.
What are the key properties of 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate?
2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 332.40 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 9159564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).