2-[cyclopropyl(ethoxy)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

C14H21NO3S — CID 114360410

IUPAC2-[cyclopropyl(ethoxy)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCCOC(c1nc(CC(C)C)c(C(=O)O)s1)C1CC1
InChIInChI=1S/C14H21NO3S/c1-4-18-11(9-5-6-9)13-15-10(7-8(2)3)12(19-13)14(16)17/h8-9,11H,4-7H2,1-3H3,(H,16,17)
InChIKeySPBLABKROAHSMA-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.53
Rot. Bonds7

About 2-[cyclopropyl(ethoxy)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

2-[cyclopropyl(ethoxy)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114360410) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-[cyclopropyl(ethoxy)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[cyclopropyl(ethoxy)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114360410
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-[cyclopropyl(ethoxy)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCCOC(c1nc(CC(C)C)c(C(=O)O)s1)C1CC1
InChIInChI=1S/C14H21NO3S/c1-4-18-11(9-5-6-9)13-15-10(7-8(2)3)12(19-13)14(16)17/h8-9,11H,4-7H2,1-3H3,(H,16,17)
InChIKeySPBLABKROAHSMA-UHFFFAOYSA-N
XLogP3.53
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(ethoxy)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[cyclopropyl(ethoxy)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (CID 114360410) is 2-[cyclopropyl(ethoxy)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[cyclopropyl(ethoxy)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[cyclopropyl(ethoxy)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is CCOC(c1nc(CC(C)C)c(C(=O)O)s1)C1CC1.
What is the InChIKey of 2-[cyclopropyl(ethoxy)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is SPBLABKROAHSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-4-18-11(9-5-6-9)13-15-10(7-8(2)3)12(19-13)14(16)17/h8-9,11H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[cyclopropyl(ethoxy)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
2-[cyclopropyl(ethoxy)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 283.39 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(ethoxy)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).