2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid

C16H19FN2O3S — CID 72879209

IUPAC2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid
SMILESCc1ncsc1CCN(C)C(C(=O)O)c1ccc(F)c(CO)c1
InChIInChI=1S/C16H19FN2O3S/c1-10-14(23-9-18-10)5-6-19(2)15(16(21)22)11-3-4-13(17)12(7-11)8-20/h3-4,7,9,15,20H,5-6,8H2,1-2H3,(H,21,22)
InChIKeyDMGMQHMWBZZPDM-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.38
Rot. Bonds7

About 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid

2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid (PubChem CID 72879209) has the molecular formula C16H19FN2O3S and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid
PubChem CID72879209
Molecular FormulaC16H19FN2O3S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Name2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid
SMILESCc1ncsc1CCN(C)C(C(=O)O)c1ccc(F)c(CO)c1
InChIInChI=1S/C16H19FN2O3S/c1-10-14(23-9-18-10)5-6-19(2)15(16(21)22)11-3-4-13(17)12(7-11)8-20/h3-4,7,9,15,20H,5-6,8H2,1-2H3,(H,21,22)
InChIKeyDMGMQHMWBZZPDM-UHFFFAOYSA-N
XLogP2.38
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid?
The IUPAC name of 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid (CID 72879209) is 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid is Cc1ncsc1CCN(C)C(C(=O)O)c1ccc(F)c(CO)c1.
What is the InChIKey of 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid?
The InChIKey is DMGMQHMWBZZPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3S/c1-10-14(23-9-18-10)5-6-19(2)15(16(21)22)11-3-4-13(17)12(7-11)8-20/h3-4,7,9,15,20H,5-6,8H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid?
2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid has a molecular weight of 338.40 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 72879209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).