(2,3,6-trimethylphenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate

C18H17NO2S2 — CID 16562698

IUPAC(2,3,6-trimethylphenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
SMILESCc1ccc(C)c(OC(=O)Cc2csc(-c3cccs3)n2)c1C
InChIInChI=1S/C18H17NO2S2/c1-11-6-7-12(2)17(13(11)3)21-16(20)9-14-10-23-18(19-14)15-5-4-8-22-15/h4-8,10H,9H2,1-3H3
InChIKeyUZIWKDDQXXGRQZ-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.94
Rot. Bonds4

About (2,3,6-trimethylphenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate

(2,3,6-trimethylphenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate (PubChem CID 16562698) has the molecular formula C18H17NO2S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
PubChem CID16562698
Molecular FormulaC18H17NO2S2
Molecular Weight343.47 g/mol
Exact Mass343.07
IUPAC Name(2,3,6-trimethylphenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
SMILESCc1ccc(C)c(OC(=O)Cc2csc(-c3cccs3)n2)c1C
InChIInChI=1S/C18H17NO2S2/c1-11-6-7-12(2)17(13(11)3)21-16(20)9-14-10-23-18(19-14)15-5-4-8-22-15/h4-8,10H,9H2,1-3H3
InChIKeyUZIWKDDQXXGRQZ-UHFFFAOYSA-N
XLogP4.94
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-4-nitrophenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 134014127
(4-chloronaphthalen-1-yl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 8897974
pyridin-2-ylmethyl 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 43021631
(2,6-dimethylphenyl) 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 18291326
N-[2-(methylamino)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 119503651
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 46625602
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 16562777
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 46818167
N-[2-(ethylamino)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 119508736
(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl 2-methylfuran-3-carboxylate
CID 46822706
N-cyclopropyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 27537384
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 46826623

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of (2,3,6-trimethylphenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate (CID 16562698) is (2,3,6-trimethylphenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for (2,3,6-trimethylphenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate is Cc1ccc(C)c(OC(=O)Cc2csc(-c3cccs3)n2)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is UZIWKDDQXXGRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S2/c1-11-6-7-12(2)17(13(11)3)21-16(20)9-14-10-23-18(19-14)15-5-4-8-22-15/h4-8,10H,9H2,1-3H3.
What are the key properties of (2,3,6-trimethylphenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
(2,3,6-trimethylphenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 343.47 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 16562698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).