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

C13H13N3O3S — CID 62799987

IUPAC2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid
SMILESNc1nc(CC(=O)Nc2ccc(CC(=O)O)cc2)cs1
InChIInChI=1S/C13H13N3O3S/c14-13-16-10(7-20-13)6-11(17)15-9-3-1-8(2-4-9)5-12(18)19/h1-4,7H,5-6H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyZFNAUJGSRYDGNB-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.53
Rot. Bonds5

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

2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid (PubChem CID 62799987) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid
PubChem CID62799987
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid
SMILESNc1nc(CC(=O)Nc2ccc(CC(=O)O)cc2)cs1
InChIInChI=1S/C13H13N3O3S/c14-13-16-10(7-20-13)6-11(17)15-9-3-1-8(2-4-9)5-12(18)19/h1-4,7H,5-6H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyZFNAUJGSRYDGNB-UHFFFAOYSA-N
XLogP1.53
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid (CID 62799987) is 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid is Nc1nc(CC(=O)Nc2ccc(CC(=O)O)cc2)cs1.
What is the InChIKey of 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid?
The InChIKey is ZFNAUJGSRYDGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c14-13-16-10(7-20-13)6-11(17)15-9-3-1-8(2-4-9)5-12(18)19/h1-4,7H,5-6H2,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid?
2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetic acid has a molecular weight of 291.33 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 62799987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).