4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid

C14H19NO3S2 — CID 102896273

IUPAC4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(SCC2CCC3(CCCC3)O2)sc1C(=O)O
InChIInChI=1S/C14H19NO3S2/c1-9-11(12(16)17)20-13(15-9)19-8-10-4-7-14(18-10)5-2-3-6-14/h10H,2-8H2,1H3,(H,16,17)
InChIKeyONLJVJBTLBKNSN-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.73
Rot. Bonds4

About 4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid

4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 102896273) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid
PubChem CID102896273
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(SCC2CCC3(CCCC3)O2)sc1C(=O)O
InChIInChI=1S/C14H19NO3S2/c1-9-11(12(16)17)20-13(15-9)19-8-10-4-7-14(18-10)5-2-3-6-14/h10H,2-8H2,1H3,(H,16,17)
InChIKeyONLJVJBTLBKNSN-UHFFFAOYSA-N
XLogP3.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[2-(oxolan-2-yl)ethylsulfanyl]-1,3-thiazole-5-carboxylic acid
CID 65158383
2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid
CID 102896294
3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid
CID 102898704
2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid
CID 102896297
4-methyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-thiazole-5-carboxylic acid
CID 64554779
4-methyl-2-(1-methylcyclopentyl)-1,3-thiazole-5-carboxylic acid
CID 115035110
2-(3-ethylsulfonylpropylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65094322
2-(3-methylphenyl)-3-(1-oxaspiro[4.4]nonan-2-yl)propanoic acid
CID 102899325
2-cyclobutyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 64982497
2-(3,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65417316
3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 102899318
1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid
CID 102898692

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid (CID 102896273) is 4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid is Cc1nc(SCC2CCC3(CCCC3)O2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ONLJVJBTLBKNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-9-11(12(16)17)20-13(15-9)19-8-10-4-7-14(18-10)5-2-3-6-14/h10H,2-8H2,1H3,(H,16,17).
What are the key properties of 4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid?
4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 313.44 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 102896273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).