2-amino-2-[2-[2-(3,5-difluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid

C13H13F2N3O2S — CID 104527812

IUPAC2-amino-2-[2-[2-(3,5-difluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid
SMILESNC(C(=O)O)c1csc(NCCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C13H13F2N3O2S/c14-8-3-7(4-9(15)5-8)1-2-17-13-18-10(6-21-13)11(16)12(19)20/h3-6,11H,1-2,16H2,(H,17,18)(H,19,20)
InChIKeyQUTIHJHLLOREEU-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.16
Rot. Bonds6

About 2-amino-2-[2-[2-(3,5-difluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid

2-amino-2-[2-[2-(3,5-difluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 104527812) has the molecular formula C13H13F2N3O2S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-amino-2-[2-[2-(3,5-difluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-[2-(3,5-difluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID104527812
Molecular FormulaC13H13F2N3O2S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name2-amino-2-[2-[2-(3,5-difluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid
SMILESNC(C(=O)O)c1csc(NCCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C13H13F2N3O2S/c14-8-3-7(4-9(15)5-8)1-2-17-13-18-10(6-21-13)11(16)12(19)20/h3-6,11H,1-2,16H2,(H,17,18)(H,19,20)
InChIKeyQUTIHJHLLOREEU-UHFFFAOYSA-N
XLogP2.16
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-[2-[2-(methylsulfamoyl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 106343003
2-amino-2-[2-(2-thiomorpholin-4-ylethylamino)-1,3-thiazol-4-yl]acetic acid
CID 114174029
2-amino-2-[2-[4-(dimethylamino)butylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527655
2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527437
2-amino-2-[2-(2,2-dimethylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 103466449
2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527434
2-amino-2-[2-[2-(ethylsulfamoyl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 106343023
2-amino-2-[2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 113423133
2-amino-2-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 104528076
2-amino-2-[2-[(3-cyanophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527787
2-amino-2-[2-[(5-methylthiophen-2-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527796
2-amino-2-[2-(3-methylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527323

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[2-(3,5-difluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[2-[2-(3,5-difluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid (CID 104527812) is 2-amino-2-[2-[2-(3,5-difluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-[2-(3,5-difluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[2-[2-(3,5-difluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid is NC(C(=O)O)c1csc(NCCc2cc(F)cc(F)c2)n1.
What is the InChIKey of 2-amino-2-[2-[2-(3,5-difluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is QUTIHJHLLOREEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2S/c14-8-3-7(4-9(15)5-8)1-2-17-13-18-10(6-21-13)11(16)12(19)20/h3-6,11H,1-2,16H2,(H,17,18)(H,19,20).
What are the key properties of 2-amino-2-[2-[2-(3,5-difluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid?
2-amino-2-[2-[2-(3,5-difluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 313.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[2-(3,5-difluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 104527812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).