4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid

C13H22N2O3S — CID 81068803

IUPAC4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCCOCCN(C)c1nc(C(C)(C)C)c(C(=O)O)s1
InChIInChI=1S/C13H22N2O3S/c1-6-18-8-7-15(5)12-14-10(13(2,3)4)9(19-12)11(16)17/h6-8H2,1-5H3,(H,16,17)
InChIKeyGMVTZXZWRHZKNA-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.61
Rot. Bonds6

About 4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 81068803) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID81068803
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCCOCCN(C)c1nc(C(C)(C)C)c(C(=O)O)s1
InChIInChI=1S/C13H22N2O3S/c1-6-18-8-7-15(5)12-14-10(13(2,3)4)9(19-12)11(16)17/h6-8H2,1-5H3,(H,16,17)
InChIKeyGMVTZXZWRHZKNA-UHFFFAOYSA-N
XLogP2.61
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-[methyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765477
4-tert-butyl-2-[ethyl(2-methoxyethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 55112848
4-tert-butyl-2-[propan-2-yl(propyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62764942
4-tert-butyl-2-[ethyl(propan-2-yl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765960
4-tert-butyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62764090
4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765619
4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
CID 63514616
4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid
CID 82227339
4-chloro-2-[ethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
CID 80687541
4-tert-butyl-2-(3-methoxypentan-3-yl)-1,3-thiazole-5-carboxylic acid
CID 114359467
2-[[5-[2-ethoxyethyl(methyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 81061908
4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid
CID 84681130

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid (CID 81068803) is 4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid is CCOCCN(C)c1nc(C(C)(C)C)c(C(=O)O)s1.
What is the InChIKey of 4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is GMVTZXZWRHZKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-6-18-8-7-15(5)12-14-10(13(2,3)4)9(19-12)11(16)17/h6-8H2,1-5H3,(H,16,17).
What are the key properties of 4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 286.40 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-ethoxyethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 81068803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).