2-[2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]acetic acid

C13H13FN2O2S — CID 84761811

IUPAC2-[2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]acetic acid
SMILESCc1sc(NCc2ccc(F)cc2)nc1CC(=O)O
InChIInChI=1S/C13H13FN2O2S/c1-8-11(6-12(17)18)16-13(19-8)15-7-9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyULNXCJQINNPWPN-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.83
Rot. Bonds5

About 2-[2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]acetic acid

2-[2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 84761811) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]acetic acid
PubChem CID84761811
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-[2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]acetic acid
SMILESCc1sc(NCc2ccc(F)cc2)nc1CC(=O)O
InChIInChI=1S/C13H13FN2O2S/c1-8-11(6-12(17)18)16-13(19-8)15-7-9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyULNXCJQINNPWPN-UHFFFAOYSA-N
XLogP2.83
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306639
2-[2-[(4-fluorophenyl)methylamino]-1,3-thiazol-5-yl]acetic acid
CID 174743507
2-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]phenyl]acetic acid
CID 58791712
4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]phenol
CID 115691416
2-[5-methyl-2-[(4-propylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 87545585
N-[(4-fluorophenyl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64913971
2-[2-[[2-(4-fluorophenyl)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 93206259
2-[4-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethyl]phenyl]acetic acid
CID 139744779
N-[(4-fluorophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 71628497
2-[4-[(4-fluoro-2-methylanilino)methyl]phenyl]acetic acid
CID 103236050
methyl 2-[(4-methoxyphenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423142
2-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]acetic acid
CID 83970111

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]acetic acid (CID 84761811) is 2-[2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]acetic acid is Cc1sc(NCc2ccc(F)cc2)nc1CC(=O)O.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ULNXCJQINNPWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-8-11(6-12(17)18)16-13(19-8)15-7-9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 280.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 84761811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).