2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid

C14H16N2O2S2 — CID 105345148

IUPAC2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
SMILESCc1nc(N)sc1SCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C14H16N2O2S2/c1-8(12(17)18)11-5-3-10(4-6-11)7-19-13-9(2)16-14(15)20-13/h3-6,8H,7H2,1-2H3,(H2,15,16)(H,17,18)
InChIKeyAXFRXVGSWIMDTK-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.51
Rot. Bonds5

About 2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid

2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid (PubChem CID 105345148) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
PubChem CID105345148
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
SMILESCc1nc(N)sc1SCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C14H16N2O2S2/c1-8(12(17)18)11-5-3-10(4-6-11)7-19-13-9(2)16-14(15)20-13/h3-6,8H,7H2,1-2H3,(H2,15,16)(H,17,18)
InChIKeyAXFRXVGSWIMDTK-UHFFFAOYSA-N
XLogP3.51
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid (CID 105345148) is 2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid is Cc1nc(N)sc1SCc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid?
The InChIKey is AXFRXVGSWIMDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-8(12(17)18)11-5-3-10(4-6-11)7-19-13-9(2)16-14(15)20-13/h3-6,8H,7H2,1-2H3,(H2,15,16)(H,17,18).
What are the key properties of 2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid?
2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 308.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 105345148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).