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

C8H9F3N2O2S2 — CID 80996409

IUPAC2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
SMILESCc1nc(N)sc1SCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2S2/c1-3-6(17-7(12)13-3)16-2-4(5(14)15)8(9,10)11/h4H,2H2,1H3,(H2,12,13)(H,14,15)
InChIKeyOLZCBDANVXRWFC-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.39
Rot. Bonds4

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

2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80996409) has the molecular formula C8H9F3N2O2S2 and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
PubChem CID80996409
Molecular FormulaC8H9F3N2O2S2
Molecular Weight286.30 g/mol
Exact Mass286.01
IUPAC Name2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
SMILESCc1nc(N)sc1SCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2S2/c1-3-6(17-7(12)13-3)16-2-4(5(14)15)8(9,10)11/h4H,2H2,1H3,(H2,12,13)(H,14,15)
InChIKeyOLZCBDANVXRWFC-UHFFFAOYSA-N
XLogP2.39
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid (CID 80996409) is 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid is Cc1nc(N)sc1SCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is OLZCBDANVXRWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S2/c1-3-6(17-7(12)13-3)16-2-4(5(14)15)8(9,10)11/h4H,2H2,1H3,(H2,12,13)(H,14,15).
What are the key properties of 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 286.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80996409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).