2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid;2,2,2-trifluoroacetic acid

C15H14F3N3O5S — CID 118753498

IUPAC2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESNc1nc(CC(=O)Nc2ccc(CC(=O)O)cc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13N3O3S.C2HF3O2/c14-13-16-10(7-20-13)6-11(17)15-9-3-1-8(2-4-9)5-12(18)19;3-2(4,5)1(6)7/h1-4,7H,5-6H2,(H2,14,16)(H,15,17)(H,18,19);(H,6,7)
InChIKeyBXGCQOKOUKKSHS-UHFFFAOYSA-N
MW405.35 g/mol
LogP2.17
Rot. Bonds5

About 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid;2,2,2-trifluoroacetic acid

2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 118753498) has the molecular formula C15H14F3N3O5S and a molecular weight of 405.35 g/mol. Its IUPAC name is 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID118753498
Molecular FormulaC15H14F3N3O5S
Molecular Weight405.35 g/mol
Exact Mass405.06
IUPAC Name2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid;2,2,2-trifluoroacetic acid
SMILESNc1nc(CC(=O)Nc2ccc(CC(=O)O)cc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13N3O3S.C2HF3O2/c14-13-16-10(7-20-13)6-11(17)15-9-3-1-8(2-4-9)5-12(18)19;3-2(4,5)1(6)7/h1-4,7H,5-6H2,(H2,14,16)(H,15,17)(H,18,19);(H,6,7)
InChIKeyBXGCQOKOUKKSHS-UHFFFAOYSA-N
XLogP2.17
TPSA142.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid;2,2,2-trifluoroacetic acid (CID 118753498) is 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid;2,2,2-trifluoroacetic acid is Nc1nc(CC(=O)Nc2ccc(CC(=O)O)cc2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BXGCQOKOUKKSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S.C2HF3O2/c14-13-16-10(7-20-13)6-11(17)15-9-3-1-8(2-4-9)5-12(18)19;3-2(4,5)1(6)7/h1-4,7H,5-6H2,(H2,14,16)(H,15,17)(H,18,19);(H,6,7).
What are the key properties of 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid;2,2,2-trifluoroacetic acid?
2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 405.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118753498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).