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

C17H15N3O2S — CID 174704498

IUPAC2-[2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1cnc(NCc2ccc(-c3cccnc3)cc2)s1
InChIInChI=1S/C17H15N3O2S/c21-16(22)8-15-11-20-17(23-15)19-9-12-3-5-13(6-4-12)14-2-1-7-18-10-14/h1-7,10-11H,8-9H2,(H,19,20)(H,21,22)
InChIKeyXWUVICWTWYHEAH-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.44
Rot. Bonds6

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

2-[2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazol-5-yl]acetic acid (PubChem CID 174704498) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazol-5-yl]acetic acid
PubChem CID174704498
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name2-[2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1cnc(NCc2ccc(-c3cccnc3)cc2)s1
InChIInChI=1S/C17H15N3O2S/c21-16(22)8-15-11-20-17(23-15)19-9-12-3-5-13(6-4-12)14-2-1-7-18-10-14/h1-7,10-11H,8-9H2,(H,19,20)(H,21,22)
InChIKeyXWUVICWTWYHEAH-UHFFFAOYSA-N
XLogP3.44
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazol-5-yl]acetic acid (CID 174704498) is 2-[2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1cnc(NCc2ccc(-c3cccnc3)cc2)s1.
What is the InChIKey of 2-[2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is XWUVICWTWYHEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c21-16(22)8-15-11-20-17(23-15)19-9-12-3-5-13(6-4-12)14-2-1-7-18-10-14/h1-7,10-11H,8-9H2,(H,19,20)(H,21,22).
What are the key properties of 2-[2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazol-5-yl]acetic acid?
2-[2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 325.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 174704498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).