(2-anilino-1,3-thiazol-4-yl)methyl 2-ethylbutanoate

C16H20N2O2S — CID 2404656

IUPAC(2-anilino-1,3-thiazol-4-yl)methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCc1csc(Nc2ccccc2)n1
InChIInChI=1S/C16H20N2O2S/c1-3-12(4-2)15(19)20-10-14-11-21-16(18-14)17-13-8-6-5-7-9-13/h5-9,11-12H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyDHMLVHQRSSORQB-UHFFFAOYSA-N
MW304.41 g/mol
LogP4.37
Rot. Bonds7

About (2-anilino-1,3-thiazol-4-yl)methyl 2-ethylbutanoate

(2-anilino-1,3-thiazol-4-yl)methyl 2-ethylbutanoate (PubChem CID 2404656) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is (2-anilino-1,3-thiazol-4-yl)methyl 2-ethylbutanoate.

Molecular Properties

Compound Name(2-anilino-1,3-thiazol-4-yl)methyl 2-ethylbutanoate
PubChem CID2404656
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name(2-anilino-1,3-thiazol-4-yl)methyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCc1csc(Nc2ccccc2)n1
InChIInChI=1S/C16H20N2O2S/c1-3-12(4-2)15(19)20-10-14-11-21-16(18-14)17-13-8-6-5-7-9-13/h5-9,11-12H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyDHMLVHQRSSORQB-UHFFFAOYSA-N
XLogP4.37
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-((4-chlorophenyl)amino)thiazole-4-carboxylate
CID 53428670
Ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
Methyl 2-[2-(phenylamino)-1,3-thiazol-4-yl]acetate
CID 1528685
Hexyl 2-(4-sulfamoylanilino)-1,3-thiazole-4-carboxylate
CID 168269176
Pentyl 2-(4-sulfamoylanilino)-1,3-thiazole-4-carboxylate
CID 168271921
Butyl 2-(4-sulfamoylanilino)-1,3-thiazole-4-carboxylate
CID 168275537
Propyl 2-(4-sulfamoylanilino)-1,3-thiazole-4-carboxylate
CID 168291720
Ethyl 2-(phenylamino)-4-thiazolecarboxylate
CID 15053537
[2-(4-Methylanilino)-1,3-thiazol-4-yl]methyl cyclopropanecarboxylate
CID 2129418
Ethyl 2-((3-fluorophenyl)amino)thiazole-4-carboxylate
CID 2769678
Ethyl 4-((3-chlorophenyl)amino)-3,5-thiazolecarboxylate
CID 72205765
Ethyl 2-(4-methylanilino)-1,3-thiazole-4-carboxylate
CID 1284668

Frequently Asked Questions

What is the IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 2-ethylbutanoate?
The IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 2-ethylbutanoate (CID 2404656) is (2-anilino-1,3-thiazol-4-yl)methyl 2-ethylbutanoate.
What is the SMILES notation for (2-anilino-1,3-thiazol-4-yl)methyl 2-ethylbutanoate?
The canonical SMILES for (2-anilino-1,3-thiazol-4-yl)methyl 2-ethylbutanoate is CCC(CC)C(=O)OCc1csc(Nc2ccccc2)n1.
What is the InChIKey of (2-anilino-1,3-thiazol-4-yl)methyl 2-ethylbutanoate?
The InChIKey is DHMLVHQRSSORQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-12(4-2)15(19)20-10-14-11-21-16(18-14)17-13-8-6-5-7-9-13/h5-9,11-12H,3-4,10H2,1-2H3,(H,17,18).
What are the key properties of (2-anilino-1,3-thiazol-4-yl)methyl 2-ethylbutanoate?
(2-anilino-1,3-thiazol-4-yl)methyl 2-ethylbutanoate has a molecular weight of 304.41 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-1,3-thiazol-4-yl)methyl 2-ethylbutanoate is sourced from PubChem (CID 2404656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).