2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate

C16H17N2O4S- — CID 9155391

IUPAC2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(OCCNC(=O)Cc2nc(CC(=O)[O-])cs2)cc1
InChIInChI=1S/C16H18N2O4S/c1-11-2-4-13(5-3-11)22-7-6-17-14(19)9-15-18-12(10-23-15)8-16(20)21/h2-5,10H,6-9H2,1H3,(H,17,19)(H,20,21)/p-1
InChIKeyKYPJBWQPAVRQDV-UHFFFAOYSA-M
MW333.39 g/mol
LogP0.48
Rot. Bonds8

About 2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate

2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate (PubChem CID 9155391) has the molecular formula C16H17N2O4S- and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate
PubChem CID9155391
Molecular FormulaC16H17N2O4S-
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(OCCNC(=O)Cc2nc(CC(=O)[O-])cs2)cc1
InChIInChI=1S/C16H18N2O4S/c1-11-2-4-13(5-3-11)22-7-6-17-14(19)9-15-18-12(10-23-15)8-16(20)21/h2-5,10H,6-9H2,1H3,(H,17,19)(H,20,21)/p-1
InChIKeyKYPJBWQPAVRQDV-UHFFFAOYSA-M
XLogP0.48
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110450950
N-[2-(4-methoxyphenoxy)ethyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 24516189
N-[3-(methylamino)propyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119432048
4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate
CID 9155282
N-[2-(ethylamino)ethyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 119507257
N-[2-(4-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide
CID 40724453
5-[[2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]pentanoic acid
CID 119234934
2-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]acetate
CID 7745518
4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
CID 9155283
N-[2-(5-methyl-1,2-oxazol-3-yl)ethyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 110313956
2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 7745392
2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 18113438

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate (CID 9155391) is 2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate is Cc1ccc(OCCNC(=O)Cc2nc(CC(=O)[O-])cs2)cc1.
What is the InChIKey of 2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is KYPJBWQPAVRQDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N2O4S/c1-11-2-4-13(5-3-11)22-7-6-17-14(19)9-15-18-12(10-23-15)8-16(20)21/h2-5,10H,6-9H2,1H3,(H,17,19)(H,20,21)/p-1.
What are the key properties of 2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate?
2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 333.39 g/mol, XLogP of 0.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 9155391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).