2-(1-methylcyclopropyl)-4-phenyl-1,3-thiazole-5-carboxylic acid

C14H13NO2S — CID 81174102

IUPAC2-(1-methylcyclopropyl)-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESCC1(c2nc(-c3ccccc3)c(C(=O)O)s2)CC1
InChIInChI=1S/C14H13NO2S/c1-14(7-8-14)13-15-10(11(18-13)12(16)17)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,16,17)
InChIKeySVQDGPIGGCYHJP-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.56
Rot. Bonds3

About 2-(1-methylcyclopropyl)-4-phenyl-1,3-thiazole-5-carboxylic acid

2-(1-methylcyclopropyl)-4-phenyl-1,3-thiazole-5-carboxylic acid (PubChem CID 81174102) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-(1-methylcyclopropyl)-4-phenyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylcyclopropyl)-4-phenyl-1,3-thiazole-5-carboxylic acid
PubChem CID81174102
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name2-(1-methylcyclopropyl)-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESCC1(c2nc(-c3ccccc3)c(C(=O)O)s2)CC1
InChIInChI=1S/C14H13NO2S/c1-14(7-8-14)13-15-10(11(18-13)12(16)17)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,16,17)
InChIKeySVQDGPIGGCYHJP-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylcyclopropyl)-4-phenyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1-methylcyclopropyl)-4-phenyl-1,3-thiazole-5-carboxylic acid (CID 81174102) is 2-(1-methylcyclopropyl)-4-phenyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-methylcyclopropyl)-4-phenyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1-methylcyclopropyl)-4-phenyl-1,3-thiazole-5-carboxylic acid is CC1(c2nc(-c3ccccc3)c(C(=O)O)s2)CC1.
What is the InChIKey of 2-(1-methylcyclopropyl)-4-phenyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is SVQDGPIGGCYHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-14(7-8-14)13-15-10(11(18-13)12(16)17)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,16,17).
What are the key properties of 2-(1-methylcyclopropyl)-4-phenyl-1,3-thiazole-5-carboxylic acid?
2-(1-methylcyclopropyl)-4-phenyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcyclopropyl)-4-phenyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 81174102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).