(2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate

C16H19NO3S — CID 60518626

IUPAC(2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate
SMILESCCCOc1cccc(C(=O)OCc2csc(CC)n2)c1
InChIInChI=1S/C16H19NO3S/c1-3-8-19-14-7-5-6-12(9-14)16(18)20-10-13-11-21-15(4-2)17-13/h5-7,9,11H,3-4,8,10H2,1-2H3
InChIKeyNYGGTNLVXWXALB-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.85
Rot. Bonds7

About (2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate

(2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate (PubChem CID 60518626) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate
PubChem CID60518626
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate
SMILESCCCOc1cccc(C(=O)OCc2csc(CC)n2)c1
InChIInChI=1S/C16H19NO3S/c1-3-8-19-14-7-5-6-12(9-14)16(18)20-10-13-11-21-15(4-2)17-13/h5-7,9,11H,3-4,8,10H2,1-2H3
InChIKeyNYGGTNLVXWXALB-UHFFFAOYSA-N
XLogP3.85
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-ethyl-1,3-thiazol-4-yl)methyl 3-(2-methoxyethoxy)benzoate
CID 60568114
(2-ethyl-1,3-thiazol-4-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 18165731
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate
CID 60518657
(2-ethyl-1,3-thiazol-4-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 24647822
(2-ethyl-1,3-thiazol-4-yl)methyl 4-nitrobenzoate
CID 18165720
acetyl 3-propoxybenzoate
CID 54339605
3-propoxybenzamide
CID 22311435
2-(diethylamino)ethyl 3-propoxybenzoate
CID 175666282
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methoxybenzoate
CID 16522229
(2-ethyl-1,3-thiazol-4-yl)methyl 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 35454192
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
propan-2-yl 3-propoxybenzoate
CID 60979538

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate?
The IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate (CID 60518626) is (2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate.
What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate?
The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate is CCCOc1cccc(C(=O)OCc2csc(CC)n2)c1.
What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate?
The InChIKey is NYGGTNLVXWXALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-3-8-19-14-7-5-6-12(9-14)16(18)20-10-13-11-21-15(4-2)17-13/h5-7,9,11H,3-4,8,10H2,1-2H3.
What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate?
(2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate has a molecular weight of 305.40 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-thiazol-4-yl)methyl 3-propoxybenzoate is sourced from PubChem (CID 60518626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).