2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid

C14H15NO2S2 — CID 142239085

IUPAC2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid
SMILESCc1nc(-c2ccc(SC(C)C(=O)O)cc2)sc1C
InChIInChI=1S/C14H15NO2S2/c1-8-9(2)19-13(15-8)11-4-6-12(7-5-11)18-10(3)14(16)17/h4-7,10H,1-3H3,(H,16,17)
InChIKeyZSOICVSJGOOEOS-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.99
Rot. Bonds4

About 2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid

2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid (PubChem CID 142239085) has the molecular formula C14H15NO2S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid
PubChem CID142239085
Molecular FormulaC14H15NO2S2
Molecular Weight293.41 g/mol
Exact Mass293.05
IUPAC Name2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid
SMILESCc1nc(-c2ccc(SC(C)C(=O)O)cc2)sc1C
InChIInChI=1S/C14H15NO2S2/c1-8-9(2)19-13(15-8)11-4-6-12(7-5-11)18-10(3)14(16)17/h4-7,10H,1-3H3,(H,16,17)
InChIKeyZSOICVSJGOOEOS-UHFFFAOYSA-N
XLogP3.99
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid (CID 142239085) is 2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid is Cc1nc(-c2ccc(SC(C)C(=O)O)cc2)sc1C.
What is the InChIKey of 2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid?
The InChIKey is ZSOICVSJGOOEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S2/c1-8-9(2)19-13(15-8)11-4-6-12(7-5-11)18-10(3)14(16)17/h4-7,10H,1-3H3,(H,16,17).
What are the key properties of 2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid?
2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 142239085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).