2-(1-methoxycyclobutyl)-1,3-thiazole-4-carboxylic acid

C9H11NO3S — CID 116705157

IUPAC2-(1-methoxycyclobutyl)-1,3-thiazole-4-carboxylic acid
SMILESCOC1(c2nc(C(=O)O)cs2)CCC1
InChIInChI=1S/C9H11NO3S/c1-13-9(3-2-4-9)8-10-6(5-14-8)7(11)12/h5H,2-4H2,1H3,(H,11,12)
InChIKeyMDKUXRWRNQDQOH-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.87
Rot. Bonds3

About 2-(1-methoxycyclobutyl)-1,3-thiazole-4-carboxylic acid

2-(1-methoxycyclobutyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 116705157) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-(1-methoxycyclobutyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-methoxycyclobutyl)-1,3-thiazole-4-carboxylic acid
PubChem CID116705157
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-(1-methoxycyclobutyl)-1,3-thiazole-4-carboxylic acid
SMILESCOC1(c2nc(C(=O)O)cs2)CCC1
InChIInChI=1S/C9H11NO3S/c1-13-9(3-2-4-9)8-10-6(5-14-8)7(11)12/h5H,2-4H2,1H3,(H,11,12)
InChIKeyMDKUXRWRNQDQOH-UHFFFAOYSA-N
XLogP1.87
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-2-(1-methoxycyclobutyl)-1,3-thiazole
CID 116734574
2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetic acid
CID 116744490
2-(1-carboxycyclopropyl)-1,3-thiazole-4-carboxylic acid
CID 82673904
2-(1-cyanocyclopropyl)-1,3-thiazole-4-carboxylic acid
CID 82838971
[2-(1-methoxycyclobutyl)-1,3-thiazol-4-yl]methanamine
CID 116727873
ethyl 2-[2-(1-methoxycycloheptyl)-1,3-thiazol-4-yl]acetate
CID 116744539
4-(dimethoxymethyl)-2-(1-methoxycyclohexyl)-1,3-thiazole
CID 116744684
4-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole
CID 116744317
2-(1-methoxycyclohexyl)-1,3-thiazole-5-carboxylic acid
CID 116744720
2-(5-cyanospiro[2.3]hexan-5-yl)-1,3-thiazole-4-carboxylic acid
CID 82839566
2-(1-methoxy-4-methylcyclohexyl)-1,3-thiazole-4-carbaldehyde
CID 116744654
2-[(1-methylcyclopentyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568615

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycyclobutyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(1-methoxycyclobutyl)-1,3-thiazole-4-carboxylic acid (CID 116705157) is 2-(1-methoxycyclobutyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-methoxycyclobutyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(1-methoxycyclobutyl)-1,3-thiazole-4-carboxylic acid is COC1(c2nc(C(=O)O)cs2)CCC1.
What is the InChIKey of 2-(1-methoxycyclobutyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is MDKUXRWRNQDQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-13-9(3-2-4-9)8-10-6(5-14-8)7(11)12/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 2-(1-methoxycyclobutyl)-1,3-thiazole-4-carboxylic acid?
2-(1-methoxycyclobutyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycyclobutyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116705157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).