1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid

C14H13NO2S — CID 82380243

IUPAC1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(-c2nc(C3(C(=O)O)CC3)cs2)c1
InChIInChI=1S/C14H13NO2S/c1-9-3-2-4-10(7-9)12-15-11(8-18-12)14(5-6-14)13(16)17/h2-4,7-8H,5-6H2,1H3,(H,16,17)
InChIKeyYLMPBDXEIMXSNF-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.23
Rot. Bonds3

About 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid

1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 82380243) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID82380243
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(-c2nc(C3(C(=O)O)CC3)cs2)c1
InChIInChI=1S/C14H13NO2S/c1-9-3-2-4-10(7-9)12-15-11(8-18-12)14(5-6-14)13(16)17/h2-4,7-8H,5-6H2,1H3,(H,16,17)
InChIKeyYLMPBDXEIMXSNF-UHFFFAOYSA-N
XLogP3.23
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid (CID 82380243) is 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid is Cc1cccc(-c2nc(C3(C(=O)O)CC3)cs2)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is YLMPBDXEIMXSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-9-3-2-4-10(7-9)12-15-11(8-18-12)14(5-6-14)13(16)17/h2-4,7-8H,5-6H2,1H3,(H,16,17).
What are the key properties of 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid?
1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 82380243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).