5-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid

C14H17NO3S2 — CID 116744515

IUPAC5-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
SMILESCCOC(C)(CC)c1nc(-c2cc(C(=O)O)cs2)cs1
InChIInChI=1S/C14H17NO3S2/c1-4-14(3,18-5-2)13-15-10(8-20-13)11-6-9(7-19-11)12(16)17/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyVCHQBGZLQSXJRM-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.23
Rot. Bonds6

About 5-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid

5-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid (PubChem CID 116744515) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 5-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
PubChem CID116744515
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name5-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
SMILESCCOC(C)(CC)c1nc(-c2cc(C(=O)O)cs2)cs1
InChIInChI=1S/C14H17NO3S2/c1-4-14(3,18-5-2)13-15-10(8-20-13)11-6-9(7-19-11)12(16)17/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyVCHQBGZLQSXJRM-UHFFFAOYSA-N
XLogP4.23
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 116774202
5-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 63355599
5-[2-(1-ethoxy-2-methylpropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 116705248
5-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 82732281
5-[2-(3-chloro-4-methylphenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 106817928
2-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]ethanamine
CID 116779537
N-[[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methylaniline
CID 102929482
5-[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 114016544
1-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]pentan-2-amine
CID 102929467
5-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 114884542
5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 63355771
5-pyridin-2-ylthiophene-3-carboxylic acid
CID 79684127

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid (CID 116744515) is 5-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid is CCOC(C)(CC)c1nc(-c2cc(C(=O)O)cs2)cs1.
What is the InChIKey of 5-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The InChIKey is VCHQBGZLQSXJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-4-14(3,18-5-2)13-15-10(8-20-13)11-6-9(7-19-11)12(16)17/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 5-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
5-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid has a molecular weight of 311.43 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-ethoxybutan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 116744515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).