2-amino-2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid

C14H16FN3O2S — CID 104528029

IUPAC2-amino-2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(C(C)Nc2nc(C(N)C(=O)O)cs2)cc1F
InChIInChI=1S/C14H16FN3O2S/c1-7-3-4-9(5-10(7)15)8(2)17-14-18-11(6-21-14)12(16)13(19)20/h3-6,8,12H,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWTLKRQCCIQXRJC-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.85
Rot. Bonds5

About 2-amino-2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid

2-amino-2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 104528029) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-amino-2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID104528029
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name2-amino-2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(C(C)Nc2nc(C(N)C(=O)O)cs2)cc1F
InChIInChI=1S/C14H16FN3O2S/c1-7-3-4-9(5-10(7)15)8(2)17-14-18-11(6-21-14)12(16)13(19)20/h3-6,8,12H,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWTLKRQCCIQXRJC-UHFFFAOYSA-N
XLogP2.85
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-[2-(3-methylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527323
2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527337
2-amino-2-[2-(3,3-dimethylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104830469
2-amino-2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 104528096
2-amino-2-[2-(4-tert-butylanilino)-1,3-thiazol-4-yl]acetic acid
CID 104527370
2-amino-2-[2-[2-(3,5-difluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527812
2-amino-2-[2-[(4-methyl-3-pyridinyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 104527885
2-amino-2-[2-(4-methylsulfinylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 113493775
2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527434
2-amino-2-[2-(2-bromo-4,6-dimethylanilino)-1,3-thiazol-4-yl]acetic acid
CID 104528068
3-fluoro-4-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43670116
N-[4-[1-(ethylamino)ethyl]-1,3-thiazol-2-yl]-3-fluoro-4-methylbenzamide
CID 64558469

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid (CID 104528029) is 2-amino-2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid is Cc1ccc(C(C)Nc2nc(C(N)C(=O)O)cs2)cc1F.
What is the InChIKey of 2-amino-2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is WTLKRQCCIQXRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-7-3-4-9(5-10(7)15)8(2)17-14-18-11(6-21-14)12(16)13(19)20/h3-6,8,12H,16H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-amino-2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid?
2-amino-2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 309.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 104528029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).